1,5-bis(naphthalen-1-yl)penta-1,4-dien-3-one

• ChemBase ID: 81473
• Molecular Formular: C25H18O
• Molecular Mass: 334.40982
• Monoisotopic Mass: 334.1357652
• SMILES: O=C(/C=C/c1cccc2ccccc12)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(/C=C/c1cccc2c1cccc2)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C25H18O/c26-23(17-15-21-11-5-9-19-7-1-3-13-24(19)21)18-16-22-12-6-10-20-8-2-4-14-25(20)22/h1-18H
• InChIKey: OHEADGCNSXXYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(naphthalen-1-yl)penta-1,4-dien-3-one
• IUPAC Traditional name: 1,5-bis(naphthalen-1-yl)penta-1,4-dien-3-one
• Synonyms: 1,5-di(1-naphthyl)-1,4-pentadien-3-one

Database IDs

• MDL Number: MFCD00816894
• PubChem SID: 162068592
• PubChem CID: 5373331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.804097
• LogD (pH = 7.4): 6.804097
• Log P: 6.804097
• Molar Refractivity: 109.9276 cm^3
• Polarizability: 44.247948 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false