3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]propanoic acid

• ChemBase ID: 197061
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC(C)C
• InChI: InChI=1S/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
• InChIKey: SPPYHVJPDIUHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]propanoic acid
• IUPAC Traditional name: 3-(7-isopropoxy-4-methyl-2-oxochromen-3-yl)propanoic acid

Database IDs

• PubChem SID: 164252971
• PubChem CID: 907450

CALCULATED PROPERTIES

• Acid pKa: 3.6519322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81767714
• LogD (pH = 7.4): -0.66129214
• Log P: 2.662912
• Molar Refractivity: 76.6857 cm^3
• Polarizability: 29.804691 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds