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

• ChemBase ID: 23630
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(OCC2OCCC2)ccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C19H19NO5/c21-18(16-8-1-2-9-17(16)19(22)23)20-13-5-3-6-14(11-13)25-12-15-7-4-10-24-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,20,21)(H,22,23)
• InChIKey: HQUSBJMZYXBBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-{[3-(Tetrahydro-2-furanylmethoxy)anilino]-carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD08585504
• PubChem SID: 160986937
• PubChem CID: 17141796

CALCULATED PROPERTIES

• Acid pKa: 2.9102807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44002482
• LogD (pH = 7.4): -0.5007126
• Log P: 2.9836314
• Molar Refractivity: 93.5656 cm^3
• Polarizability: 35.13619 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false