4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid

C19H11Cl2F4NO3S — CID 121439305

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid (PubChem CID 121439305) has the molecular formula C19H11Cl2F4NO3S and a molecular weight of 480.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid
• PubChem CID: 121439305
• Molecular Formula: C19H11Cl2F4NO3S
• Molecular Weight: 480.27 g/mol
• Exact Mass: 478.98
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid
• SMILES: O=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1SCC2
• InChI: InChI=1S/C19H11Cl2F4NO3S/c20-12-5-8(6-13(21)15(12)22)18(19(23,24)25)7-14(26-29-18)9-1-2-11(17(27)28)16-10(9)3-4-30-16/h1-2,5-6H,3-4,7H2,(H,27,28)
• InChIKey: OYYSITLPJPBSEZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.27
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid?

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid (CID 121439305) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid.

What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid?

The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid is O=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1SCC2.

What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid?

The InChIKey is OYYSITLPJPBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F4NO3S/c20-12-5-8(6-13(21)15(12)22)18(19(23,24)25)7-14(26-29-18)9-1-2-11(17(27)28)16-10(9)3-4-30-16/h1-2,5-6H,3-4,7H2,(H,27,28).

What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid?

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid has a molecular weight of 480.27 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 121439305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).