7-(4-chlorobutoxy)-3-phenyl-4H-chromen-4-one

• ChemBase ID: 81853
• Molecular Formular: C19H17ClO3
• Molecular Mass: 328.78948
• Monoisotopic Mass: 328.08662208
• SMILES: o1c2cc(ccc2c(=O)c(c1)c1ccccc1)OCCCCCl
• Canonical SMILES: ClCCCCOc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C19H17ClO3/c20-10-4-5-11-22-15-8-9-16-18(12-15)23-13-17(19(16)21)14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2
• InChIKey: OMTLLCJOZPCRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorobutoxy)-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-(4-chlorobutoxy)-3-phenylchromen-4-one
• Synonyms: 7-(4-chlorobutoxy)-3-phenyl-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00219163
• PubChem SID: 162068972
• PubChem CID: 2777844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4217095
• LogD (pH = 7.4): 4.4217095
• Log P: 4.4217095
• Molar Refractivity: 91.0567 cm^3
• Polarizability: 35.123425 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true