2-({4-[(3-methoxypropyl)carbamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase ID: 23599
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)NCCCOC)cc1
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-26-12-4-11-20-17(22)13-7-9-14(10-8-13)21-18(23)15-5-2-3-6-16(15)19(24)25/h2-3,5-10H,4,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: MAAGKEWXPQRFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3-methoxypropyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({4-[(3-methoxypropyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• Synonyms: 2-[(4-{[(3-Methoxypropyl)amino]carbonyl}anilino)-carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD09444481
• PubChem SID: 160986906
• PubChem CID: 17204990

CALCULATED PROPERTIES

• Acid pKa: 2.910467
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.73357856
• LogD (pH = 7.4): -1.6743484
• Log P: 1.8100141
• Molar Refractivity: 98.7317 cm^3
• Polarizability: 36.195694 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false