7-[(3-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 189711
• Molecular Formular: C23H17ClO5
• Molecular Mass: 408.83108
• Monoisotopic Mass: 408.07645132
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1cc(Cl)ccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C23H17ClO5/c1-26-17-5-7-18(8-6-17)29-22-14-28-21-12-19(9-10-20(21)23(22)25)27-13-15-3-2-4-16(24)11-15/h2-12,14H,13H2,1H3
• InChIKey: ZQUJKRZEDQBSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(3-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164245621
• PubChem CID: 1184517

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.239684
• LogD (pH = 7.4): 5.239684
• Log P: 5.239684
• Molar Refractivity: 109.8592 cm^3
• Polarizability: 42.36952 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds