(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C22H13Cl2F3N2O — CID 20850324

IUPAC(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1/C=C(/C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H13Cl2F3N2O/c1-29-12-15(21(30)19-6-5-17(23)10-20(19)24)9-18(29)8-14(11-28)13-3-2-4-16(7-13)22(25,26)27/h2-10,12H,1H3/b14-8-
InChIKeyGCQIGWOXCOMFLU-ZSOIEALJSA-N
MW449.26 g/mol
LogP6.65
Rot. Bonds4

About (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 20850324) has the molecular formula C22H13Cl2F3N2O and a molecular weight of 449.26 g/mol. Its IUPAC name is (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID20850324
Molecular FormulaC22H13Cl2F3N2O
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC Name(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1/C=C(/C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H13Cl2F3N2O/c1-29-12-15(21(30)19-6-5-17(23)10-20(19)24)9-18(29)8-14(11-28)13-3-2-4-16(7-13)22(25,26)27/h2-10,12H,1H3/b14-8-
InChIKeyGCQIGWOXCOMFLU-ZSOIEALJSA-N
XLogP6.65
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.26
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 20850324) is (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1/C=C(/C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is GCQIGWOXCOMFLU-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H13Cl2F3N2O/c1-29-12-15(21(30)19-6-5-17(23)10-20(19)24)9-18(29)8-14(11-28)13-3-2-4-16(7-13)22(25,26)27/h2-10,12H,1H3/b14-8-.
What are the key properties of (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 449.26 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 20850324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).