propyl 4-({7-[(3-methoxyphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 198548
• Molecular Formular: C28H26O7
• Molecular Mass: 474.50184
• Monoisotopic Mass: 474.16785317
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C28H26O7/c1-4-14-32-28(30)20-8-10-21(11-9-20)35-27-18(2)34-25-16-23(12-13-24(25)26(27)29)33-17-19-6-5-7-22(15-19)31-3/h5-13,15-16H,4,14,17H2,1-3H3
• InChIKey: XVLOTJSKUXHNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-({7-[(3-methoxyphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: propyl 4-({7-[(3-methoxyphenyl)methoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164254458
• PubChem CID: 1802682

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.7205195
• LogD (pH = 7.4): 5.7205195
• Log P: 5.7205195
• Molar Refractivity: 132.1714 cm^3
• Polarizability: 50.446774 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds