3-(4-chlorophenyl)-6-hexyl-4-oxo-4H-chromen-7-yl 2-ethylbutanoate

• ChemBase ID: 189521
• Molecular Formular: C27H31ClO4
• Molecular Mass: 454.98564
• Monoisotopic Mass: 454.19108715
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(CC)CC)c(c2)CCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(CC)CC)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H31ClO4/c1-4-7-8-9-10-20-15-22-25(16-24(20)32-27(30)18(5-2)6-3)31-17-23(26(22)29)19-11-13-21(28)14-12-19/h11-18H,4-10H2,1-3H3
• InChIKey: RPZGGIBYTGMTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-hexyl-4-oxo-4H-chromen-7-yl 2-ethylbutanoate
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-hexyl-4-oxochromen-7-yl 2-ethylbutanoate

Database IDs

• PubChem SID: 164245431
• PubChem CID: 1563557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.417798
• LogD (pH = 7.4): 8.417798
• Log P: 8.417798
• Molar Refractivity: 128.127 cm^3
• Polarizability: 49.89356 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds