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

• ChemBase ID: 205634
• Molecular Formular: C20H17Cl2NO3
• Molecular Mass: 390.25988
• Monoisotopic Mass: 389.05854877
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)Cl)Cl)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1cc(ccc1Cl)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C20H17Cl2NO3/c1-11-12(2)20(24)26-19-14(11)4-6-18-15(19)9-23(10-25-18)8-13-3-5-16(21)17(22)7-13/h3-7H,8-10H2,1-2H3
• InChIKey: WAPVUKWTJRXPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261544
• PubChem CID: 1774406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.129842
• LogD (pH = 7.4): 5.1331267
• Log P: 5.1331687
• Molar Refractivity: 102.2563 cm^3
• Polarizability: 39.744457 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