9-methyl-3-(4-pentylphenyl)-5-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187442
• Molecular Formular: C29H26O3
• Molecular Mass: 422.51494
• Monoisotopic Mass: 422.18819469
• SMILES: c12c(c(c3c(c(co3)c3ccc(cc3)CCCCC)c2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: CCCCCc1ccc(cc1)c1coc2c1cc1c(cc(=O)oc1c2C)c1ccccc1
• InChI: InChI=1S/C29H26O3/c1-3-4-6-9-20-12-14-22(15-13-20)26-18-31-28-19(2)29-24(16-25(26)28)23(17-27(30)32-29)21-10-7-5-8-11-21/h5,7-8,10-18H,3-4,6,9H2,1-2H3
• InChIKey: VGBNOSAVEGWDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-(4-pentylphenyl)-5-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-methyl-3-(4-pentylphenyl)-5-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243352
• PubChem CID: 1764645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.8280244
• LogD (pH = 7.4): 7.8280244
• Log P: 7.8280244
• Molar Refractivity: 137.565 cm^3
• Polarizability: 51.645576 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds