2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid

C37H27NO8 — CID 91523326

IUPAC2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid
SMILESCOc1c(C(=O)Nc2ccc(C=Cc3ccccc3)cc2C(=O)O)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H27NO8/c1-46-33-29(25-12-16-27(17-13-25)36(42)43)20-28(24-10-14-26(15-11-24)35(40)41)21-31(33)34(39)38-32-18-9-23(19-30(32)37(44)45)8-7-22-5-3-2-4-6-22/h2-21H,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyPWWRRCMMPAWMME-UHFFFAOYSA-N
MW613.62 g/mol
LogP7.55
Rot. Bonds10

About 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid

2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid (PubChem CID 91523326) has the molecular formula C37H27NO8 and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid
PubChem CID91523326
Molecular FormulaC37H27NO8
Molecular Weight613.62 g/mol
Exact Mass613.17
IUPAC Name2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid
SMILESCOc1c(C(=O)Nc2ccc(C=Cc3ccccc3)cc2C(=O)O)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H27NO8/c1-46-33-29(25-12-16-27(17-13-25)36(42)43)20-28(24-10-14-26(15-11-24)35(40)41)21-31(33)34(39)38-32-18-9-23(19-30(32)37(44)45)8-7-22-5-3-2-4-6-22/h2-21H,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyPWWRRCMMPAWMME-UHFFFAOYSA-N
XLogP7.55
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid
CID 70119233
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
2-acetamido-5-phenylbenzoic acid
CID 70700127
4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
CID 86302393
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid
CID 10119584
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
The IUPAC name of 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid (CID 91523326) is 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
The canonical SMILES for 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid is COc1c(C(=O)Nc2ccc(C=Cc3ccccc3)cc2C(=O)O)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
The InChIKey is PWWRRCMMPAWMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27NO8/c1-46-33-29(25-12-16-27(17-13-25)36(42)43)20-28(24-10-14-26(15-11-24)35(40)41)21-31(33)34(39)38-32-18-9-23(19-30(32)37(44)45)8-7-22-5-3-2-4-6-22/h2-21H,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid has a molecular weight of 613.62 g/mol, XLogP of 7.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 91523326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).