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

• ChemBase ID: 198751
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C27H24O7/c1-3-13-31-27(29)19-7-9-20(10-8-19)34-25-17-33-24-15-22(11-12-23(24)26(25)28)32-16-18-5-4-6-21(14-18)30-2/h4-12,14-15,17H,3,13,16H2,1-2H3
• InChIKey: VTTGKEAASGCXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254661
• PubChem CID: 1753400

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5184464
• LogD (pH = 7.4): 5.5184464
• Log P: 5.5184464
• Molar Refractivity: 126.3523 cm^3
• Polarizability: 48.608086 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