4-(4-methoxyphenyl)-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase ID: 194836
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(OC1C(=O)CCCC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC1CCCCC1=O
• InChI: InChI=1S/C22H20O5/c1-25-15-8-6-14(7-9-15)18-13-22(24)27-21-12-16(10-11-17(18)21)26-20-5-3-2-4-19(20)23/h6-13,20H,2-5H2,1H3
• InChIKey: CXVRDBSJHLTXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-7-[(2-oxocyclohexyl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164250746
• PubChem CID: 2946304

CALCULATED PROPERTIES

• Acid pKa: 19.125671
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.036921
• LogD (pH = 7.4): 4.036921
• Log P: 4.036921
• Molar Refractivity: 109.506 cm^3
• Polarizability: 38.87002 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds