2,3-dimethoxy-6-{4-oxo-2H,3H,4H-naphtho[1,2-b]pyran-2-yl}benzoic acid

• ChemBase ID: 183560
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12OC(c3c(c(c(cc3)OC)OC)C(=O)O)CC(=O)c1ccc1c2cccc1
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1CC(=O)c2c(O1)c1ccccc1cc2
• InChI: InChI=1S/C22H18O6/c1-26-17-10-9-15(19(22(24)25)21(17)27-2)18-11-16(23)14-8-7-12-5-3-4-6-13(12)20(14)28-18/h3-10,18H,11H2,1-2H3,(H,24,25)
• InChIKey: AAEDGPXJZYVEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-{4-oxo-2H,3H,4H-naphtho[1,2-b]pyran-2-yl}benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-{4-oxo-2H,3H-naphtho[1,2-b]pyran-2-yl}benzoic acid

Database IDs

• PubChem SID: 164239470
• PubChem CID: 4640428

CALCULATED PROPERTIES

• Acid pKa: 3.0995564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0564779
• LogD (pH = 7.4): -0.033989236
• Log P: 3.4275212
• Molar Refractivity: 101.9799 cm^3
• Polarizability: 40.309517 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds