7-methoxy-4-methyl-3-propyl-2H-chromen-2-one

• ChemBase ID: 183050
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OC)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C14H16O3/c1-4-5-12-9(2)11-7-6-10(16-3)8-13(11)17-14(12)15/h6-8H,4-5H2,1-3H3
• InChIKey: NHGACBFCNKYIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-3-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-methyl-3-propylchromen-2-one

Database IDs

• PubChem SID: 164238960
• PubChem CID: 3797312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2097707
• LogD (pH = 7.4): 3.2097707
• Log P: 3.2097707
• Molar Refractivity: 65.8529 cm^3
• Polarizability: 25.57774 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds