4-butyl-6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 202133
• Molecular Formular: C25H28ClNO6
• Molecular Mass: 473.94592
• Monoisotopic Mass: 473.1605153
• SMILES: c12c3c(c(cc(=O)o3)CCCC)cc(c1OCN(C2)Cc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c1c2CN(CO1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H28ClNO6/c1-5-6-7-16-10-22(28)33-23-17(16)11-19(26)24-18(23)13-27(14-32-24)12-15-8-20(29-2)25(31-4)21(9-15)30-3/h8-11H,5-7,12-14H2,1-4H3
• InChIKey: XAEDAFYQZZZZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-6-chloro-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164258043
• PubChem CID: 1763259

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9904857
• LogD (pH = 7.4): 4.994218
• Log P: 4.9942656
• Molar Refractivity: 126.287 cm^3
• Polarizability: 49.116917 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds