4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C21H12F3NO4S — CID 58191199

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C21H12F3NO4S/c22-21(23,24)13-7-5-11(6-8-13)18-17(20(27)28)12(10-30-18)9-15(26)19-25-14-3-1-2-4-16(14)29-19/h1-8,10H,9H2,(H,27,28)
InChIKeyQQJRYLFEJBOPNP-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.70
Rot. Bonds5

About 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 58191199) has the molecular formula C21H12F3NO4S and a molecular weight of 431.39 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID58191199
Molecular FormulaC21H12F3NO4S
Molecular Weight431.39 g/mol
Exact Mass431.04
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C21H12F3NO4S/c22-21(23,24)13-7-5-11(6-8-13)18-17(20(27)28)12(10-30-18)9-15(26)19-25-14-3-1-2-4-16(14)29-19/h1-8,10H,9H2,(H,27,28)
InChIKeyQQJRYLFEJBOPNP-UHFFFAOYSA-N
XLogP5.70
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 58191199) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is QQJRYLFEJBOPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO4S/c22-21(23,24)13-7-5-11(6-8-13)18-17(20(27)28)12(10-30-18)9-15(26)19-25-14-3-1-2-4-16(14)29-19/h1-8,10H,9H2,(H,27,28).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 431.39 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).