{2-[(4Z)-3-chloro-2-(4-methylphenyl)-5-phenyl-4,5-dihydro-1-benzoxepin-4-ylidene]ethyl}dimethylamine hydrochloride

• ChemBase ID: 193995
• Molecular Formular: C27H27Cl2NO
• Molecular Mass: 452.41538
• Monoisotopic Mass: 451.14696985
• SMILES: C\1(=C/CN(C)C)/C(=C(Oc2c(C1c1ccccc1)cccc2)c1ccc(cc1)C)Cl.Cl
• Canonical SMILES: CN(C/C=C/1\C(=C(Oc2c(C1c1ccccc1)cccc2)c1ccc(cc1)C)Cl)C.Cl
• InChI: InChI=1S/C27H26ClNO.ClH/c1-19-13-15-21(16-14-19)27-26(28)23(17-18-29(2)3)25(20-9-5-4-6-10-20)22-11-7-8-12-24(22)30-27;/h4-17,25H,18H2,1-3H3;1H/b23-17-
• InChIKey: VJKOCJKLXMTWTQ-AHKBEGBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4Z)-3-chloro-2-(4-methylphenyl)-5-phenyl-4,5-dihydro-1-benzoxepin-4-ylidene]ethyl}dimethylamine hydrochloride
• IUPAC Traditional name: {2-[(4Z)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl}dimethylamine hydrochloride

Database IDs

• PubChem SID: 164249905
• PubChem CID: 52993786

CALCULATED PROPERTIES

• Molar Refractivity: 128.7111 cm^3
• Polarizability: 48.95373 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.949985
• LogD (pH = 7.4): 4.5688124
• Log P: 6.1215754

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds