(3Z,7E)-3,7-bis(phenylmethylidene)cycloheptane-1,2-dione

• ChemBase ID: 185896
• Molecular Formular: C21H18O2
• Molecular Mass: 302.36642
• Monoisotopic Mass: 302.13067982
• SMILES: C1(=O)C(=O)/C(=C\c2ccccc2)/CCC/C/1=C\c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC/C(=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C21H18O2/c22-20-18(14-16-8-3-1-4-9-16)12-7-13-19(21(20)23)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14-,19-15+
• InChIKey: IBFUPJJVGPTQOS-KPNKYRRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z,7E)-3,7-bis(phenylmethylidene)cycloheptane-1,2-dione
• IUPAC Traditional name: (3Z,7E)-3,7-bis(phenylmethylidene)cycloheptane-1,2-dione

Database IDs

• PubChem SID: 164241806
• PubChem CID: 5345037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8863072
• LogD (pH = 7.4): 5.8863072
• Log P: 5.8863072
• Molar Refractivity: 93.8862 cm^3
• Polarizability: 35.620182 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds