(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-1,3,4,5-tetrahydro-2-benzoxepin-1-one

• ChemBase ID: 164626
• Molecular Formular: C27H20ClNO2
• Molecular Mass: 425.9062
• Monoisotopic Mass: 425.11825657
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H]1CCc2c(C(=O)O1)cccc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)[C@@H]1CCc2c(C(=O)O1)cccc2
• InChI: InChI=1S/C27H20ClNO2/c28-22-12-9-20-10-14-23(29-25(20)17-22)13-8-18-4-3-6-21(16-18)26-15-11-19-5-1-2-7-24(19)27(30)31-26/h1-10,12-14,16-17,26H,11,15H2/b13-8+/t26-/m0/s1
• InChIKey: QARHRYVEXSEWAF-FQKQOIFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-1,3,4,5-tetrahydro-2-benzoxepin-1-one
• IUPAC Traditional name: (3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-4,5-dihydro-3H-2-benzoxepin-1-one
• Synonyms: (3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-4,5-dihydro-2-benzoxepin-1(3H)-one

Database IDs

• CAS Number: 1100617-38-6
• PubChem SID: 162258761
• PubChem CID: 25160787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.378731
• LogD (pH = 7.4): 7.3805976
• Log P: 7.3806214
• Molar Refractivity: 124.0105 cm^3
• Polarizability: 48.996254 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methol,
• Apperance: Pale Yellow Foam

DETAILS

Toronto Research Chemicals - C379945

An impurity formed during the preparation of Montelukast.