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

• ChemBase ID: 207354
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12c3c(OCN(C3)CCc3ccc(Cl)cc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H20ClNO3/c1-13-14(2)21(24)26-20-17(13)7-8-19-18(20)11-23(12-25-19)10-9-15-3-5-16(22)6-4-15/h3-8H,9-12H2,1-2H3
• InChIKey: VPRBWEMXTXPBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263264
• PubChem CID: 1779483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.577237
• LogD (pH = 7.4): 4.813757
• Log P: 4.8177853
• Molar Refractivity: 102.2065 cm^3
• Polarizability: 39.590393 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds