7-(3-chloropropoxy)-2-methyl-4-oxo-3-phenyl-4H-chromen-5-yl acetate

• ChemBase ID: 81855
• Molecular Formular: C21H19ClO5
• Molecular Mass: 386.82556
• Monoisotopic Mass: 386.09210139
• SMILES: o1c(c(c2ccccc2)c(=O)c2c(cc(cc12)OCCCCl)OC(=O)C)C
• Canonical SMILES: ClCCCOc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C21H19ClO5/c1-13-19(15-7-4-3-5-8-15)21(24)20-17(26-13)11-16(25-10-6-9-22)12-18(20)27-14(2)23/h3-5,7-8,11-12H,6,9-10H2,1-2H3
• InChIKey: AWQDDHMOSJHIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chloropropoxy)-2-methyl-4-oxo-3-phenyl-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(3-chloropropoxy)-2-methyl-4-oxo-3-phenylchromen-5-yl acetate
• Synonyms: 7-(3-chloropropoxy)-2-methyl-4-oxo-3-phenyl-4H-chromen-5-yl acetate

Database IDs

• MDL Number: MFCD00219165
• PubChem SID: 162068974
• PubChem CID: 2777847

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7136803
• LogD (pH = 7.4): 3.7136803
• Log P: 3.7136803
• Molar Refractivity: 103.3636 cm^3
• Polarizability: 39.57974 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true