4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid

C25H20N2O12 — CID 166739497

IUPAC4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid
SMILESCOc1cc(C(=O)Nc2cc(NC(=O)c3cc(OC)c(C(=O)O)cc3O)cc(C(=O)O)c2)c(O)cc1C(=O)O
InChIInChI=1S/C25H20N2O12/c1-38-19-8-13(17(28)6-15(19)24(34)35)21(30)26-11-3-10(23(32)33)4-12(5-11)27-22(31)14-9-20(39-2)16(25(36)37)7-18(14)29/h3-9,28-29H,1-2H3,(H,26,30)(H,27,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyOLMLOIJNMCSTKE-UHFFFAOYSA-N
MW540.44 g/mol
LogP2.71
Rot. Bonds9

About 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid

4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid (PubChem CID 166739497) has the molecular formula C25H20N2O12 and a molecular weight of 540.44 g/mol. Its IUPAC name is 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid
PubChem CID166739497
Molecular FormulaC25H20N2O12
Molecular Weight540.44 g/mol
Exact Mass540.10
IUPAC Name4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid
SMILESCOc1cc(C(=O)Nc2cc(NC(=O)c3cc(OC)c(C(=O)O)cc3O)cc(C(=O)O)c2)c(O)cc1C(=O)O
InChIInChI=1S/C25H20N2O12/c1-38-19-8-13(17(28)6-15(19)24(34)35)21(30)26-11-3-10(23(32)33)4-12(5-11)27-22(31)14-9-20(39-2)16(25(36)37)7-18(14)29/h3-9,28-29H,1-2H3,(H,26,30)(H,27,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyOLMLOIJNMCSTKE-UHFFFAOYSA-N
XLogP2.71
TPSA229.02 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 52.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid with MolForge

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Related Compounds

3-bromo-5-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729450
N-(3,5-dimethoxyphenyl)-2,4,5-trimethoxybenzamide
CID 2200296
5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 156760724
2-benzamido-4-hydroxy-5-methoxybenzoic acid
CID 71325252
N-(3-benzamidophenyl)-2,4,5-trimethoxybenzamide
CID 55797225
N-(3,5-dimethylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79600826
2-amino-N-(3,5-dimethylphenyl)-4,5-dimethoxybenzamide
CID 43825333
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
6-methoxy-7-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 23118707
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
3-hydroxy-4-methoxybenzoic acid
CID 12575

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid?
The IUPAC name of 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid (CID 166739497) is 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid?
The canonical SMILES for 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid is COc1cc(C(=O)Nc2cc(NC(=O)c3cc(OC)c(C(=O)O)cc3O)cc(C(=O)O)c2)c(O)cc1C(=O)O.
What is the InChIKey of 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid?
The InChIKey is OLMLOIJNMCSTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O12/c1-38-19-8-13(17(28)6-15(19)24(34)35)21(30)26-11-3-10(23(32)33)4-12(5-11)27-22(31)14-9-20(39-2)16(25(36)37)7-18(14)29/h3-9,28-29H,1-2H3,(H,26,30)(H,27,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid?
4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid has a molecular weight of 540.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid is sourced from PubChem (CID 166739497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).