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

• ChemBase ID: 205798
• Molecular Formular: C25H20ClNO3
• Molecular Mass: 417.8842
• Monoisotopic Mass: 417.11317119
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(Cl)ccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H20ClNO3/c1-16-24-19(14-27(15-29-24)13-17-6-5-9-20(26)10-17)11-22-21(12-23(28)30-25(16)22)18-7-3-2-4-8-18/h2-12H,13-15H2,1H3
• InChIKey: MCUDOHFEKLJKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261708
• PubChem CID: 1774933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7606554
• LogD (pH = 7.4): 5.7805395
• Log P: 5.780799
• Molar Refractivity: 127.4063 cm^3
• Polarizability: 45.494762 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