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

• ChemBase ID: 183567
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OCCC)C)CCC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2C)CCC
• InChI: InChI=1S/C16H20O3/c1-4-6-14-11(3)13-8-7-12(18-9-5-2)10-15(13)19-16(14)17/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: MSXNDLCBEFXEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239477
• PubChem CID: 1631822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0891013
• LogD (pH = 7.4): 4.0891013
• Log P: 4.0891013
• Molar Refractivity: 75.1255 cm^3
• Polarizability: 29.261833 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds