5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid

C33H30N2O8 — CID 17296846

IUPAC5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3OCC)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C33H30N2O8/c1-3-42-28-11-7-5-9-22(28)30(36)34-26-15-13-20(18-24(26)32(38)39)17-21-14-16-27(25(19-21)33(40)41)35-31(37)23-10-6-8-12-29(23)43-4-2/h5-16,18-19H,3-4,17H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyJBESLHUQNXVMON-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.98
Rot. Bonds12

About 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid

5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid (PubChem CID 17296846) has the molecular formula C33H30N2O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
PubChem CID17296846
Molecular FormulaC33H30N2O8
Molecular Weight582.61 g/mol
Exact Mass582.20
IUPAC Name5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3OCC)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C33H30N2O8/c1-3-42-28-11-7-5-9-22(28)30(36)34-26-15-13-20(18-24(26)32(38)39)17-21-14-16-27(25(19-21)33(40)41)35-31(37)23-10-6-8-12-29(23)43-4-2/h5-16,18-19H,3-4,17H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyJBESLHUQNXVMON-UHFFFAOYSA-N
XLogP5.98
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-carboxy-4-[(2-ethoxybenzoyl)amino]phenolate
CID 54689492
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
2-[[3-[(2-ethoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 2204072
2-ethoxy-N-(4-hydroxy-2-methylphenyl)benzamide
CID 1234633
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
4-[(2-ethoxybenzoyl)amino]-2-(2-ethoxybenzoyl)oxybenzoic acid
CID 110178303
2-ethoxy-N-[4-[4-[(2-ethoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4556792
3-[(2-ethoxybenzoyl)amino]-4-methylbenzoic acid
CID 16789136
N-(2,4-dibromophenyl)-2-ethoxybenzamide
CID 3649234
2-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 836714
N-(2-bromo-4-butylphenyl)-2-ethoxybenzamide
CID 53267898

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid (CID 17296846) is 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid is CCOc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3OCC)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid?
The InChIKey is JBESLHUQNXVMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O8/c1-3-42-28-11-7-5-9-22(28)30(36)34-26-15-13-20(18-24(26)32(38)39)17-21-14-16-27(25(19-21)33(40)41)35-31(37)23-10-6-8-12-29(23)43-4-2/h5-16,18-19H,3-4,17H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41).
What are the key properties of 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid?
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid has a molecular weight of 582.61 g/mol, XLogP of 5.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 17296846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).