8-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl acetate

• ChemBase ID: 183971
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12c(occ(c1=O)Oc1ccccc1)c(c(OC(=O)C)cc2)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C18H14O5/c1-11-15(22-12(2)19)9-8-14-17(20)16(10-21-18(11)14)23-13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: BQOVZBXEZLTNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl acetate
• IUPAC Traditional name: 8-methyl-4-oxo-3-phenoxychromen-7-yl acetate

Database IDs

• PubChem SID: 164239881
• PubChem CID: 746394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.347191
• LogD (pH = 7.4): 3.347191
• Log P: 3.347191
• Molar Refractivity: 83.689 cm^3
• Polarizability: 32.07963 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds