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

• ChemBase ID: 204981
• Molecular Formular: C22H21Cl2NO3
• Molecular Mass: 418.31304
• Monoisotopic Mass: 417.0898489
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C22H21Cl2NO3/c1-2-3-15-10-21(26)28-22-17(15)6-7-20-18(22)12-25(13-27-20)9-8-14-4-5-16(23)11-19(14)24/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: ISGUVRHSAVPRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260891
• PubChem CID: 1771534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.842288
• LogD (pH = 7.4): 5.9144154
• Log P: 5.9154167
• Molar Refractivity: 111.8562 cm^3
• Polarizability: 43.314827 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds