2-hexyl-3-[(2-methoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 194337
• Molecular Formular: C27H28O4
• Molecular Mass: 416.50882
• Monoisotopic Mass: 416.19875938
• SMILES: c1(=O)oc2c(c3c1cccc3)cc(c(c2)OCc1c(OC)cccc1)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1ccccc1OC)oc(=O)c1c2cccc1
• InChI: InChI=1S/C27H28O4/c1-3-4-5-6-11-19-16-23-21-13-8-9-14-22(21)27(28)31-26(23)17-25(19)30-18-20-12-7-10-15-24(20)29-2/h7-10,12-17H,3-6,11,18H2,1-2H3
• InChIKey: AERZNJXXXSSFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-3-[(2-methoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164250247
• PubChem CID: 5161769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0707226
• LogD (pH = 7.4): 7.0707226
• Log P: 7.0707226
• Molar Refractivity: 122.5243 cm^3
• Polarizability: 48.742706 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds