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

• ChemBase ID: 206576
• Molecular Formular: C26H22ClNO4
• Molecular Mass: 447.91018
• Monoisotopic Mass: 447.12373587
• SMILES: c12c3c(OCN(C3)CCc3ccc(Cl)cc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C26H22ClNO4/c1-30-20-8-4-18(5-9-20)22-14-25(29)32-26-21(22)10-11-24-23(26)15-28(16-31-24)13-12-17-2-6-19(27)7-3-17/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: CXUIHIMPXSJSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262486
• PubChem CID: 1776020

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.158934
• LogD (pH = 7.4): 5.3943634
• Log P: 5.3983674
• Molar Refractivity: 133.5833 cm^3
• Polarizability: 48.00893 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds