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

• ChemBase ID: 81830
• Molecular Formular: C18H15ClO3
• Molecular Mass: 314.7629
• Monoisotopic Mass: 314.07097202
• SMILES: o1c2cc(ccc2c(=O)c(c1)c1ccccc1)OCCCCl
• Canonical SMILES: ClCCCOc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C18H15ClO3/c19-9-4-10-21-14-7-8-15-17(11-14)22-12-16(18(15)20)13-5-2-1-3-6-13/h1-3,5-8,11-12H,4,9-10H2
• InChIKey: FCCHLEMIHIORFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00219115
• PubChem SID: 162068949
• PubChem CID: 628672

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.9043467
• LogD (pH = 7.4): 3.9043467
• Log P: 3.9043467
• Molar Refractivity: 86.4121 cm^3
• Polarizability: 33.28327 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3