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

• ChemBase ID: 205399
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: c12c3c(OCN(C3)Cc3cc(Cl)ccc3)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H18ClNO3/c1-2-14-9-19(23)25-20-16(14)6-7-18-17(20)11-22(12-24-18)10-13-4-3-5-15(21)8-13/h3-9H,2,10-12H2,1H3
• InChIKey: XXYUHNPEUBYNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261309
• PubChem CID: 1772968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.565036
• LogD (pH = 7.4): 4.577975
• Log P: 4.578142
• Molar Refractivity: 97.6954 cm^3
• Polarizability: 37.827106 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