4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid

C22H17ClN2O2 — CID 5111642

IUPAC4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
SMILESCc1cc(C=C(C#N)c2ccc(C(=O)O)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O2/c1-14-11-18(15(2)25(14)21-9-7-20(23)8-10-21)12-19(13-24)16-3-5-17(6-4-16)22(26)27/h3-12H,1-2H3,(H,26,27)
InChIKeyRUAFSVDCKHFJGA-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.51
Rot. Bonds4

About 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid

4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid (PubChem CID 5111642) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
PubChem CID5111642
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
SMILESCc1cc(C=C(C#N)c2ccc(C(=O)O)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O2/c1-14-11-18(15(2)25(14)21-9-7-20(23)8-10-21)12-19(13-24)16-3-5-17(6-4-16)22(26)27/h3-12H,1-2H3,(H,26,27)
InChIKeyRUAFSVDCKHFJGA-UHFFFAOYSA-N
XLogP5.51
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 1292192
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid
CID 4043017
4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
CID 7372237
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 98201272

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid (CID 5111642) is 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid is Cc1cc(C=C(C#N)c2ccc(C(=O)O)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid?
The InChIKey is RUAFSVDCKHFJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-14-11-18(15(2)25(14)21-9-7-20(23)8-10-21)12-19(13-24)16-3-5-17(6-4-16)22(26)27/h3-12H,1-2H3,(H,26,27).
What are the key properties of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid?
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid has a molecular weight of 376.84 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 5111642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).