4-methyl-7-(pentyloxy)-8-propanoyl-2H-chromen-2-one

• ChemBase ID: 189464
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: c12c(C(=O)CC)c(ccc1c(cc(=O)o2)C)OCCCCC
• Canonical SMILES: CCCCCOc1ccc2c(c1C(=O)CC)oc(=O)cc2C
• InChI: InChI=1S/C18H22O4/c1-4-6-7-10-21-15-9-8-13-12(3)11-16(20)22-18(13)17(15)14(19)5-2/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: BKEZBCOYTHXPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(pentyloxy)-8-propanoyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(pentyloxy)-8-propanoylchromen-2-one

Database IDs

• PubChem SID: 164245374
• PubChem CID: 1795429

CALCULATED PROPERTIES

• Acid pKa: 15.531407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.951734
• LogD (pH = 7.4): 3.951734
• Log P: 3.951734
• Molar Refractivity: 85.7981 cm^3
• Polarizability: 33.001797 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds