3-chloro-5-(4-methoxyphenyl)-4-methylidene-2-(4-methylphenyl)-4,5-dihydro-1-benzoxepine

• ChemBase ID: 201991
• Molecular Formular: C25H21ClO2
• Molecular Mass: 388.88604
• Monoisotopic Mass: 388.12300759
• SMILES: C1(=C)C(=C(Oc2c(C1c1ccc(cc1)OC)cccc2)c1ccc(cc1)C)Cl
• Canonical SMILES: COc1ccc(cc1)C1C(=C)C(=C(Oc2c1cccc2)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C25H21ClO2/c1-16-8-10-19(11-9-16)25-24(26)17(2)23(18-12-14-20(27-3)15-13-18)21-6-4-5-7-22(21)28-25/h4-15,23H,2H2,1,3H3
• InChIKey: YRGGHHJUEBPGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(4-methoxyphenyl)-4-methylidene-2-(4-methylphenyl)-4,5-dihydro-1-benzoxepine
• IUPAC Traditional name: 3-chloro-5-(4-methoxyphenyl)-4-methylidene-2-(4-methylphenyl)-5H-1-benzoxepine

Database IDs

• PubChem SID: 164257901
• PubChem CID: 3825759

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 6.1492934
• LogD (pH = 7.4): 6.1492934
• Log P: 6.1492934
• Molar Refractivity: 115.9993 cm^3
• Polarizability: 44.382706 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds