6-hexyl-7-[(2-methoxyphenyl)methoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 188218
• Molecular Formular: C29H30O4
• Molecular Mass: 442.5461
• Monoisotopic Mass: 442.21440944
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCCCCC)OCc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1ccccc1OC)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H30O4/c1-3-4-5-7-14-22-17-25-24(21-12-8-6-9-13-21)18-29(30)33-28(25)19-27(22)32-20-23-15-10-11-16-26(23)31-2/h6,8-13,15-19H,3-5,7,14,20H2,1-2H3
• InChIKey: NRMQJZCEKUDSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-7-[(2-methoxyphenyl)methoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-hexyl-7-[(2-methoxyphenyl)methoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164244128
• PubChem CID: 1780264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3619533
• LogD (pH = 7.4): 7.3619533
• Log P: 7.3619533
• Molar Refractivity: 140.6865 cm^3
• Polarizability: 50.900063 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds