3-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-1-benzoxepine

• ChemBase ID: 186443
• Molecular Formular: C24H19ClO3
• Molecular Mass: 390.85886
• Monoisotopic Mass: 390.10227215
• SMILES: C1(=C(C=C(c2c(O1)cccc2)c1ccccc1)Cl)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1=C(Cl)C=C(c2c(O1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H19ClO3/c1-26-22-13-12-17(14-23(22)27-2)24-20(25)15-19(16-8-4-3-5-9-16)18-10-6-7-11-21(18)28-24/h3-15H,1-2H3
• InChIKey: VXORGNCRRCOSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-1-benzoxepine
• IUPAC Traditional name: 3-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-1-benzoxepine

Database IDs

• PubChem SID: 164242353
• PubChem CID: 1599021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2719812
• LogD (pH = 7.4): 5.2719812
• Log P: 5.2719812
• Molar Refractivity: 123.1209 cm^3
• Polarizability: 43.34493 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds