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

• ChemBase ID: 206077
• Molecular Formular: C20H18ClNO4
• Molecular Mass: 371.81422
• Monoisotopic Mass: 371.09243574
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C20H18ClNO4/c1-3-12-8-19(23)26-20-14(12)5-7-17-15(20)10-22(11-25-17)13-4-6-18(24-2)16(21)9-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: NGACNLBDHWHXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261987
• PubChem CID: 1806705

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.587118
• LogD (pH = 7.4): 4.587118
• Log P: 4.587118
• Molar Refractivity: 100.0445 cm^3
• Polarizability: 38.160915 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds