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

• ChemBase ID: 205778
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C19H16ClNO3/c1-11-12(2)19(22)24-18-15(11)6-7-17-16(18)9-21(10-23-17)14-5-3-4-13(20)8-14/h3-8H,9-10H2,1-2H3
• InChIKey: TYFBDRGNRKCUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261688
• PubChem CID: 1774858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.695771
• LogD (pH = 7.4): 4.695771
• Log P: 4.695771
• Molar Refractivity: 93.3374 cm^3
• Polarizability: 35.608334 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds