5-butyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195397
• Molecular Formular: C27H22O3
• Molecular Mass: 394.46178
• Monoisotopic Mass: 394.15689456
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCCC)c2)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H22O3/c1-2-3-7-21-14-27(28)30-26-16-25-23(15-22(21)26)24(17-29-25)20-12-10-19(11-13-20)18-8-5-4-6-9-18/h4-6,8-17H,2-3,7H2,1H3
• InChIKey: KOVNBQVUSSACOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164251307
• PubChem CID: 1748879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.870034
• LogD (pH = 7.4): 6.870034
• Log P: 6.870034
• Molar Refractivity: 118.7471 cm^3
• Polarizability: 49.56098 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds