2-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 188665
• Molecular Formular: C27H27ClO4
• Molecular Mass: 450.95388
• Monoisotopic Mass: 450.15978702
• SMILES: O1C(CC(=O)c2c1cccc2)c1cc(c(cc1)OC)COc1c(cc(c(c1)C)Cl)C(C)C
• Canonical SMILES: COc1ccc(cc1COc1cc(C)c(cc1C(C)C)Cl)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C27H27ClO4/c1-16(2)21-13-22(28)17(3)11-27(21)31-15-19-12-18(9-10-24(19)30-4)26-14-23(29)20-7-5-6-8-25(20)32-26/h5-13,16,26H,14-15H2,1-4H3
• InChIKey: AAJVTGAAJVLESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-[3-(4-chloro-2-isopropyl-5-methylphenoxymethyl)-4-methoxyphenyl]-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164244575
• PubChem CID: 3595714

CALCULATED PROPERTIES

• Acid pKa: 14.483812
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.8674097
• LogD (pH = 7.4): 6.8674097
• Log P: 6.8674097
• Molar Refractivity: 126.9229 cm^3
• Polarizability: 49.13166 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Enol 100%
• Classification: Derivatives & analogs of Natural Compounds