1-[4-(3-chloropropoxy)phenyl]-3-phenylprop-2-en-1-one

• ChemBase ID: 84941
• Molecular Formular: C18H17ClO2
• Molecular Mass: 300.77938
• Monoisotopic Mass: 300.09170746
• SMILES: O=C(c1ccc(cc1)OCCCCl)/C=C/c1ccccc1
• Canonical SMILES: ClCCCOc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H17ClO2/c19-13-4-14-21-17-10-8-16(9-11-17)18(20)12-7-15-5-2-1-3-6-15/h1-3,5-12H,4,13-14H2
• InChIKey: UYRYKNAEPZCVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-chloropropoxy)phenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-[4-(3-chloropropoxy)phenyl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[4-(3-chloropropoxy)phenyl]-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00220199
• PubChem SID: 162072057
• PubChem CID: 5712145

CALCULATED PROPERTIES

• Acid pKa: 17.085587
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4571037
• LogD (pH = 7.4): 4.4571037
• Log P: 4.4571037
• Molar Refractivity: 87.5489 cm^3
• Polarizability: 33.34643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true