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

• ChemBase ID: 205563
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H20ClNO3/c1-11-5-6-16(8-18(11)22)23-9-15-7-17-12(2)13(3)21(24)26-20(17)14(4)19(15)25-10-23/h5-8H,9-10H2,1-4H3
• InChIKey: PLSKYEYZEBRYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261473
• PubChem CID: 1773686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.722614
• LogD (pH = 7.4): 5.722614
• Log P: 5.722614
• Molar Refractivity: 103.4198 cm^3
• Polarizability: 39.13448 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds