5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate
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![5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/5344df5274fb48cc95ae4503423a23b0.png "5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate")
5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate
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CAS No:
1160555-05-4
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Formula:
C37H28N2O9
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Chemical Name:
5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate
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Synonyms:
5-[4-(3,5-Dimethyl-4-nitrostyryl)benzamido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate;CHEMBL3601876;ZINC150657294;Benzoic acid, 5-[[4-[2-(3,5-dimethyl-4-nitrophenyl)ethenyl]benzoyl]amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-
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CAS No:
5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate Basic Attributes
644.62622
626.168945
DTXSID80743983
Characteristics
162.66000
7.46
1.49±0.1 g/cm3(Predicted)
300°C(lit.)
818.2±65.0 °C(Predicted)
448.6±34.3 °C
1.748
Computed Properties
Molecular Weight:626.6
XLogP3:6.1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:6
Exact Mass:626.16891579
Monoisotopic Mass:626.16891579
Topological Polar Surface Area:159
Heavy Atom Count:47
Complexity:1360
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-[4-(3,5-DiMethyl-4-nitrostyryl)benzaMido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate
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