4-(2-oxo-2H-chromen-3-yl)-7-[(pentamethylphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 206985
• Molecular Formular: C30H26O5
• Molecular Mass: 466.52444
• Monoisotopic Mass: 466.17802393
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1c(c(c(c(c1C)C)C)C)C)cc2
• Canonical SMILES: O=c1oc2cc(OCc3c(C)c(C)c(c(c3C)C)C)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C30H26O5/c1-16-17(2)19(4)26(20(5)18(16)3)15-33-22-10-11-23-24(14-29(31)34-28(23)13-22)25-12-21-8-6-7-9-27(21)35-30(25)32/h6-14H,15H2,1-5H3
• InChIKey: OBORDYXNZKPSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)-7-[(pentamethylphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)-7-[(pentamethylphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164262895
• PubChem CID: 1777722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.04271
• LogD (pH = 7.4): 7.04271
• Log P: 7.04271
• Molar Refractivity: 137.0139 cm^3
• Polarizability: 51.588177 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds