2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid

C29H25NO6 — CID 118370961

IUPAC2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
SMILESCOc1cc(CN(C(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)ccc1C
InChIInChI=1S/C29H25NO6/c1-19-8-9-20(16-27(19)35-2)18-30(22-12-15-26(31)25(17-22)29(33)34)28(32)21-10-13-24(14-11-21)36-23-6-4-3-5-7-23/h3-17,31H,18H2,1-2H3,(H,33,34)
InChIKeyDLCXRKOTYSQNHK-UHFFFAOYSA-N
MW483.52 g/mol
LogP6.05
Rot. Bonds8

About 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid

2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid (PubChem CID 118370961) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
PubChem CID118370961
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
SMILESCOc1cc(CN(C(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)ccc1C
InChIInChI=1S/C29H25NO6/c1-19-8-9-20(16-27(19)35-2)18-30(22-12-15-26(31)25(17-22)29(33)34)28(32)21-10-13-24(14-11-21)36-23-6-4-3-5-7-23/h3-17,31H,18H2,1-2H3,(H,33,34)
InChIKeyDLCXRKOTYSQNHK-UHFFFAOYSA-N
XLogP6.05
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate
CID 118365840
N-benzyl-N-(3-formyl-4-hydroxyphenyl)-4-phenoxybenzamide
CID 144619659
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 11433372
N-(2,2-dimethylpropyl)-N-(3-methoxy-4-methylphenyl)benzamide
CID 70921685
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]-4-phenoxybenzamide
CID 144619655
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
N-(3-methoxy-4-methylphenyl)-N-(2-methylpropyl)benzamide
CID 70967375
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 129012475

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid (CID 118370961) is 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid is COc1cc(CN(C(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(O)c(C(=O)O)c2)ccc1C.
What is the InChIKey of 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is DLCXRKOTYSQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-19-8-9-20(16-27(19)35-2)18-30(22-12-15-26(31)25(17-22)29(33)34)28(32)21-10-13-24(14-11-21)36-23-6-4-3-5-7-23/h3-17,31H,18H2,1-2H3,(H,33,34).
What are the key properties of 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid?
2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid has a molecular weight of 483.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 118370961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).