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

C19H9Cl2F4NO3S — CID 146303343

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccsc12
InChIInChI=1S/C19H9Cl2F4NO3S/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/h1-6H,7H2,(H,27,28)
InChIKeyAIQFVDKOZNOVAH-UHFFFAOYSA-N
MW478.25 g/mol
LogP6.63
Rot. Bonds3

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

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid (PubChem CID 146303343) has the molecular formula C19H9Cl2F4NO3S and a molecular weight of 478.25 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid
PubChem CID146303343
Molecular FormulaC19H9Cl2F4NO3S
Molecular Weight478.25 g/mol
Exact Mass476.96
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccsc12
InChIInChI=1S/C19H9Cl2F4NO3S/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/h1-6H,7H2,(H,27,28)
InChIKeyAIQFVDKOZNOVAH-UHFFFAOYSA-N
XLogP6.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.25
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid (CID 146303343) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-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]-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid is O=C(O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccsc12.
What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid?
The InChIKey is AIQFVDKOZNOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F4NO3S/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/h1-6H,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]-1-benzothiophene-7-carboxylic acid?
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid has a molecular weight of 478.25 g/mol, XLogP of 6.63, 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]-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 146303343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).