2-hexyl-3-[(4-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 188086
• Molecular Formular: C27H32O4
• Molecular Mass: 420.54058
• Monoisotopic Mass: 420.2300595
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)CCCCCC)OCc1ccc(cc1)OC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1ccc(cc1)OC)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H32O4/c1-3-4-5-6-9-20-16-24-22-10-7-8-11-23(22)27(28)31-26(24)17-25(20)30-18-19-12-14-21(29-2)15-13-19/h12-17H,3-11,18H2,1-2H3
• InChIKey: RCJDLUHHFPOLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-3-[(4-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2-hexyl-3-[(4-methoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164243996
• PubChem CID: 1637037

CALCULATED PROPERTIES

• LogD (pH = 5.5): 7.0491114
• LogD (pH = 7.4): 7.0491114
• Log P: 7.0491114
• Molar Refractivity: 123.1727 cm^3
• Polarizability: 47.93683 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds