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

• ChemBase ID: 205605
• Molecular Formular: C21H19Cl2NO3
• Molecular Mass: 404.28646
• Monoisotopic Mass: 403.07419883
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H19Cl2NO3/c1-11-12(2)21(25)27-20-13(3)19-15(7-16(11)20)9-24(10-26-19)8-14-4-5-17(22)18(23)6-14/h4-7H,8-10H2,1-3H3
• InChIKey: KDLKMAHOATWMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261515
• PubChem CID: 1773777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6416235
• LogD (pH = 7.4): 5.6465273
• Log P: 5.64659
• Molar Refractivity: 107.2975 cm^3
• Polarizability: 41.507378 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds