3-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 196195
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCC)CCC(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C16H18O5/c1-3-8-20-11-4-5-12-10(2)13(6-7-15(17)18)16(19)21-14(12)9-11/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)
• InChIKey: VWQCGYKQUFBDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-2-oxo-7-propoxychromen-3-yl)propanoic acid

Database IDs

• PubChem SID: 164252105
• PubChem CID: 1800298

CALCULATED PROPERTIES

• Acid pKa: 3.6533437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92498755
• LogD (pH = 7.4): -0.55481267
• Log P: 2.7688594
• Molar Refractivity: 76.7909 cm^3
• Polarizability: 29.804829 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds