3-[(2-chlorophenyl)methyl]-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206604
• Molecular Formular: C25H20ClNO3
• Molecular Mass: 417.8842
• Monoisotopic Mass: 417.11317119
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2c(Cl)cccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H20ClNO3/c1-16-24-19(14-27(15-29-24)13-18-9-5-6-10-22(18)26)11-21-20(12-23(28)30-25(16)21)17-7-3-2-4-8-17/h2-12H,13-15H2,1H3
• InChIKey: CEPZAYASKPLELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262514
• PubChem CID: 1776101

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.761892
• LogD (pH = 7.4): 5.7805557
• Log P: 5.780799
• Molar Refractivity: 127.4063 cm^3
• Polarizability: 45.49878 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds