2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid

C31H28N2O6 — CID 20733287

IUPAC2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
SMILESCc1ccc(NOCc2ccc(Cc3ccc(NC(=O)c4ccc(C)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C31H28N2O6/c1-19-3-13-25(26(15-19)30(35)36)29(34)32-24-11-9-22(10-12-24)17-21-5-7-23(8-6-21)18-39-33-28-14-4-20(2)16-27(28)31(37)38/h3-16,33H,17-18H2,1-2H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyOHVAJNIGQMIONP-UHFFFAOYSA-N
MW524.57 g/mol
LogP6.09
Rot. Bonds10

About 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid

2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid (PubChem CID 20733287) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
PubChem CID20733287
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Name2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
SMILESCc1ccc(NOCc2ccc(Cc3ccc(NC(=O)c4ccc(C)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C31H28N2O6/c1-19-3-13-25(26(15-19)30(35)36)29(34)32-24-11-9-22(10-12-24)17-21-5-7-23(8-6-21)18-39-33-28-14-4-20(2)16-27(28)31(37)38/h3-16,33H,17-18H2,1-2H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyOHVAJNIGQMIONP-UHFFFAOYSA-N
XLogP6.09
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoate
CID 155766667
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid (CID 20733287) is 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid is Cc1ccc(NOCc2ccc(Cc3ccc(NC(=O)c4ccc(C)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
The InChIKey is OHVAJNIGQMIONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-19-3-13-25(26(15-19)30(35)36)29(34)32-24-11-9-22(10-12-24)17-21-5-7-23(8-6-21)18-39-33-28-14-4-20(2)16-27(28)31(37)38/h3-16,33H,17-18H2,1-2H3,(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid has a molecular weight of 524.57 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 20733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).