9-[2-(4-chlorophenyl)ethyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 203947
• Molecular Formular: C25H20ClNO3
• Molecular Mass: 417.8842
• Monoisotopic Mass: 417.11317119
• SMILES: c12c3c(OCN(C3)CCc3ccc(Cl)cc3)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C25H20ClNO3/c26-19-8-6-17(7-9-19)12-13-27-15-22-23(29-16-27)11-10-20-21(14-24(28)30-25(20)22)18-4-2-1-3-5-18/h1-11,14H,12-13,15-16H2
• InChIKey: BKPHPUZHEHCIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(4-chlorophenyl)ethyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[2-(4-chlorophenyl)ethyl]-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164259857
• PubChem CID: 1767314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.320771
• LogD (pH = 7.4): 5.5521245
• Log P: 5.556039
• Molar Refractivity: 127.1201 cm^3
• Polarizability: 45.492588 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds