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

• ChemBase ID: 23603
• Molecular Formular: C20H16N2O5
• Molecular Mass: 364.35144
• Monoisotopic Mass: 364.10592162
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)NCc2occc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)c1ccccc1C(=O)O)NCc1ccco1
• InChI: InChI=1S/C20H16N2O5/c23-18(21-12-15-7-4-10-27-15)13-5-3-6-14(11-13)22-19(24)16-8-1-2-9-17(16)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: DDZPAODNKBWJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09440209
• PubChem SID: 160986910
• PubChem CID: 17199886

CALCULATED PROPERTIES

• Acid pKa: 2.9103246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.03815428
• LogD (pH = 7.4): -0.90269905
• Log P: 2.5817497
• Molar Refractivity: 99.8263 cm^3
• Polarizability: 36.44029 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false