4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid

C20H19FO2S — CID 23051712

IUPAC4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
SMILESCC(C)C1SC(c2ccccc2)C(c2ccc(F)cc2)=C1C(=O)O
InChIInChI=1S/C20H19FO2S/c1-12(2)18-17(20(22)23)16(13-8-10-15(21)11-9-13)19(24-18)14-6-4-3-5-7-14/h3-12,18-19H,1-2H3,(H,22,23)
InChIKeyLFPXHBVBQUJZNO-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.18
Rot. Bonds4

About 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid

4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid (PubChem CID 23051712) has the molecular formula C20H19FO2S and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
PubChem CID23051712
Molecular FormulaC20H19FO2S
Molecular Weight342.44 g/mol
Exact Mass342.11
IUPAC Name4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
SMILESCC(C)C1SC(c2ccccc2)C(c2ccc(F)cc2)=C1C(=O)O
InChIInChI=1S/C20H19FO2S/c1-12(2)18-17(20(22)23)16(13-8-10-15(21)11-9-13)19(24-18)14-6-4-3-5-7-14/h3-12,18-19H,1-2H3,(H,22,23)
InChIKeyLFPXHBVBQUJZNO-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid (CID 23051712) is 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid is CC(C)C1SC(c2ccccc2)C(c2ccc(F)cc2)=C1C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
The InChIKey is LFPXHBVBQUJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO2S/c1-12(2)18-17(20(22)23)16(13-8-10-15(21)11-9-13)19(24-18)14-6-4-3-5-7-14/h3-12,18-19H,1-2H3,(H,22,23).
What are the key properties of 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid is sourced from PubChem (CID 23051712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).