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

• ChemBase ID: 207773
• Molecular Formular: C25H19Cl2NO4
• Molecular Mass: 468.32866
• Monoisotopic Mass: 467.06911345
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)Cl)Cl)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C25H19Cl2NO4/c1-30-17-5-3-16(4-6-17)19-11-24(29)32-25-18(19)7-9-23-20(25)13-28(14-31-23)12-15-2-8-21(26)22(27)10-15/h2-11H,12-14H2,1H3
• InChIKey: HSPYECHSPXBCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263683
• PubChem CID: 1780833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.710441
• LogD (pH = 7.4): 5.713709
• Log P: 5.713751
• Molar Refractivity: 133.6331 cm^3
• Polarizability: 48.1569 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds