4-oxo-3-phenyl-6-propyl-4H-chromen-7-yl acetate

• ChemBase ID: 183583
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C)c1ccccc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C20H18O4/c1-3-7-15-10-16-19(11-18(15)24-13(2)21)23-12-17(20(16)22)14-8-5-4-6-9-14/h4-6,8-12H,3,7H2,1-2H3
• InChIKey: QTEXZXUEISELDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-6-propyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 4-oxo-3-phenyl-6-propylchromen-7-yl acetate

Database IDs

• PubChem SID: 164239493
• PubChem CID: 928385

CALCULATED PROPERTIES

• Polarizability: 35.13859 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3473883
• LogD (pH = 7.4): 4.3473883
• Log P: 4.3473883
• Molar Refractivity: 91.1158 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds