2-({3-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase ID: 23589
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)NCCOC)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-25-10-9-19-16(21)12-5-4-6-13(11-12)20-17(22)14-7-2-3-8-15(14)18(23)24/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: VTTGIUMIJSSPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({3-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• Synonyms: 2-[(3-{[(2-Methoxyethyl)amino]carbonyl}anilino)-carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD09452871
• PubChem SID: 160986896
• PubChem CID: 17218909

CALCULATED PROPERTIES

• Acid pKa: 2.9103496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.793541
• LogD (pH = 7.4): -1.7343934
• Log P: 1.7500544
• Molar Refractivity: 93.8663 cm^3
• Polarizability: 34.36337 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false