6-chloro-3-hexyl-7-[(3-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 194004
• Molecular Formular: C24H27ClO4
• Molecular Mass: 414.92178
• Monoisotopic Mass: 414.15978702
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc(c(c2)Cl)OCc1cc(OC)ccc1)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc(c(c2)OCc1cccc(c1)OC)Cl
• InChI: InChI=1S/C24H27ClO4/c1-4-5-6-7-11-19-16(2)20-13-21(25)23(14-22(20)29-24(19)26)28-15-17-9-8-10-18(12-17)27-3/h8-10,12-14H,4-7,11,15H2,1-3H3
• InChIKey: KZDXLKAEBWPKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-hexyl-7-[(3-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-hexyl-7-[(3-methoxyphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164249914
• PubChem CID: 3602092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7143235
• LogD (pH = 7.4): 6.7143235
• Log P: 6.7143235
• Molar Refractivity: 115.5365 cm^3
• Polarizability: 45.092083 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