3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

C22H15Cl2FN2O — CID 5201829

IUPAC3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
SMILESCc1cc(C(=O)C(C#N)=Cc2ccc(Cl)c(Cl)c2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H15Cl2FN2O/c1-13-9-17(14(2)27(13)21-6-4-3-5-20(21)25)22(28)16(12-26)10-15-7-8-18(23)19(24)11-15/h3-11H,1-2H3
InChIKeyLLAFBZWPNZLBJZ-UHFFFAOYSA-N
MW413.28 g/mol
LogP6.33
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (PubChem CID 5201829) has the molecular formula C22H15Cl2FN2O and a molecular weight of 413.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
PubChem CID5201829
Molecular FormulaC22H15Cl2FN2O
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
SMILESCc1cc(C(=O)C(C#N)=Cc2ccc(Cl)c(Cl)c2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H15Cl2FN2O/c1-13-9-17(14(2)27(13)21-6-4-3-5-20(21)25)22(28)16(12-26)10-15-7-8-18(23)19(24)11-15/h3-11H,1-2H3
InChIKeyLLAFBZWPNZLBJZ-UHFFFAOYSA-N
XLogP6.33
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 56.33
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 6249236
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 21381997
(Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 92934370
(E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 6216238
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (CID 5201829) is 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is Cc1cc(C(=O)C(C#N)=Cc2ccc(Cl)c(Cl)c2)c(C)n1-c1ccccc1F.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The InChIKey is LLAFBZWPNZLBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O/c1-13-9-17(14(2)27(13)21-6-4-3-5-20(21)25)22(28)16(12-26)10-15-7-8-18(23)19(24)11-15/h3-11H,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile has a molecular weight of 413.28 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 5201829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).