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

• ChemBase ID: 81856
• Molecular Formular: C22H21ClO5
• Molecular Mass: 400.85214
• Monoisotopic Mass: 400.10775145
• SMILES: o1c(c(c2ccccc2)c(=O)c2c(cc(cc12)OCCCCCl)OC(=O)C)C
• Canonical SMILES: ClCCCCOc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C22H21ClO5/c1-14-20(16-8-4-3-5-9-16)22(25)21-18(27-14)12-17(26-11-7-6-10-23)13-19(21)28-15(2)24/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
• InChIKey: XMWGOOMJMAADQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00219166
• PubChem SID: 162068975
• PubChem CID: 2777848

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.231043
• LogD (pH = 7.4): 4.231043
• Log P: 4.231043
• Molar Refractivity: 108.0082 cm^3
• Polarizability: 41.415733 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true