2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid

C21H22FNO2S — CID 59067948

IUPAC2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCS[C@H]1C[C@@H](/C=C/c2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)N(C)C1
InChIInChI=1S/C21H22FNO2S/c1-23-13-18(26-2)12-17(23)9-3-14-4-10-19(21(24)25)20(11-14)15-5-7-16(22)8-6-15/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/b9-3+/t17-,18+/m1/s1
InChIKeyXMDNRLMANVIYRK-DLHNCCSSSA-N
MW371.48 g/mol
LogP4.64
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid

2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid (PubChem CID 59067948) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid
PubChem CID59067948
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCS[C@H]1C[C@@H](/C=C/c2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)N(C)C1
InChIInChI=1S/C21H22FNO2S/c1-23-13-18(26-2)12-17(23)9-3-14-4-10-19(21(24)25)20(11-14)15-5-7-16(22)8-6-15/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/b9-3+/t17-,18+/m1/s1
InChIKeyXMDNRLMANVIYRK-DLHNCCSSSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid (CID 59067948) is 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid is CS[C@H]1C[C@@H](/C=C/c2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)N(C)C1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid?
The InChIKey is XMDNRLMANVIYRK-DLHNCCSSSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-23-13-18(26-2)12-17(23)9-3-14-4-10-19(21(24)25)20(11-14)15-5-7-16(22)8-6-15/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/b9-3+/t17-,18+/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid?
2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid has a molecular weight of 371.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 59067948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).