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

• ChemBase ID: 204387
• Molecular Formular: C24H17Cl2NO3
• Molecular Mass: 438.30268
• Monoisotopic Mass: 437.05854877
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)Cl)Cl)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C24H17Cl2NO3/c25-20-8-6-15(10-21(20)26)12-27-13-19-22(29-14-27)9-7-17-18(11-23(28)30-24(17)19)16-4-2-1-3-5-16/h1-11H,12-14H2
• InChIKey: IUQPMEWHMIIMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260297
• PubChem CID: 1768581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.868177
• LogD (pH = 7.4): 5.8713813
• Log P: 5.8714223
• Molar Refractivity: 127.1699 cm^3
• Polarizability: 45.62887 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