methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate

C19H12Cl2F4N2O4 — CID 166155907

About methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate

methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate (PubChem CID 166155907) has the molecular formula C19H12Cl2F4N2O4 and a molecular weight of 479.21 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate
• PubChem CID: 166155907
• Molecular Formula: C19H12Cl2F4N2O4
• Molecular Weight: 479.21 g/mol
• Exact Mass: 478.01
• IUPAC Name: methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate
• SMILES: COC(=O)c1cnc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1OCC2
• InChI: InChI=1S/C19H12Cl2F4N2O4/c1-29-17(28)10-7-26-15(9-2-3-30-16(9)10)13-6-18(31-27-13,19(23,24)25)8-4-11(20)14(22)12(21)5-8/h4-5,7H,2-3,6H2,1H3
• InChIKey: QNPPZUSGARODFE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 70.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.21
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate?

The IUPAC name of methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate (CID 166155907) is methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate.

What is the SMILES notation for methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate?

The canonical SMILES for methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate is COC(=O)c1cnc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1OCC2.

What is the InChIKey of methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate?

The InChIKey is QNPPZUSGARODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F4N2O4/c1-29-17(28)10-7-26-15(9-2-3-30-16(9)10)13-6-18(31-27-13,19(23,24)25)8-4-11(20)14(22)12(21)5-8/h4-5,7H,2-3,6H2,1H3.

What are the key properties of methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate?

methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate has a molecular weight of 479.21 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 166155907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).