6-hexyl-5-methyl-3-(naphthalen-2-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 188348
• Molecular Formular: C28H26O3
• Molecular Mass: 410.50424
• Monoisotopic Mass: 410.18819469
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc1c(c(co1)c1cc3c(cc1)cccc3)c2)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H26O3/c1-3-4-5-6-11-22-18(2)23-15-24-25(17-30-26(24)16-27(23)31-28(22)29)21-13-12-19-9-7-8-10-20(19)14-21/h7-10,12-17H,3-6,11H2,1-2H3
• InChIKey: QWGKDFGRRDAEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-5-methyl-3-(naphthalen-2-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-hexyl-5-methyl-3-(naphthalen-2-yl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164244258
• PubChem CID: 1780968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4969735
• LogD (pH = 7.4): 7.4969735
• Log P: 7.4969735
• Molar Refractivity: 123.6202 cm^3
• Polarizability: 51.635536 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