4-(4-methoxyphenyl)-7-(propan-2-yloxy)-2H-chromen-2-one

• ChemBase ID: 191176
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C)C
• InChI: InChI=1S/C19H18O4/c1-12(2)22-15-8-9-16-17(11-19(20)23-18(16)10-15)13-4-6-14(21-3)7-5-13/h4-12H,1-3H3
• InChIKey: IQZVNQGJSYGWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-7-(propan-2-yloxy)-2H-chromen-2-one
• IUPAC Traditional name: 7-isopropoxy-4-(4-methoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164247086
• PubChem CID: 800927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6745987
• LogD (pH = 7.4): 3.6745987
• Log P: 3.6745987
• Molar Refractivity: 97.1951 cm^3
• Polarizability: 33.99702 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds