2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 81081
• Molecular Formular: C19H13Cl2NO5
• Molecular Mass: 406.21622
• Monoisotopic Mass: 405.01707788
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)Oc1c(cccc1OC)C=O
• Canonical SMILES: COc1cccc(c1OC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)C=O
• InChI: InChI=1S/C19H13Cl2NO5/c1-10-15(17(22-27-10)16-12(20)6-4-7-13(16)21)19(24)26-18-11(9-23)5-3-8-14(18)25-2/h3-9H,1-2H3
• InChIKey: LSPNVYBANBTGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: 2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD00114131
• PubChem SID: 162068200
• PubChem CID: 2776914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.994784
• LogD (pH = 7.4): 4.994784
• Log P: 4.994784
• Molar Refractivity: 101.8736 cm^3
• Polarizability: 39.441036 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true