2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C23H21ClN2 — CID 3121509

IUPAC2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)c3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C23H21ClN2/c1-15-9-16(2)11-23(10-15)26-17(3)12-20(18(26)4)13-21(14-25)19-5-7-22(24)8-6-19/h5-13H,1-4H3
InChIKeyQHEHXJAOSIFCQV-UHFFFAOYSA-N
MW360.89 g/mol
LogP6.43
Rot. Bonds3

About 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 3121509) has the molecular formula C23H21ClN2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
PubChem CID3121509
Molecular FormulaC23H21ClN2
Molecular Weight360.89 g/mol
Exact Mass360.14
IUPAC Name2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)c3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C23H21ClN2/c1-15-9-16(2)11-23(10-15)26-17(3)12-20(18(26)4)13-21(14-25)19-5-7-22(24)8-6-19/h5-13H,1-4H3
InChIKeyQHEHXJAOSIFCQV-UHFFFAOYSA-N
XLogP6.43
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]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

(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(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-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 98201272
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375128

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 3121509) is 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)c3ccc(Cl)cc3)c2C)c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is QHEHXJAOSIFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2/c1-15-9-16(2)11-23(10-15)26-17(3)12-20(18(26)4)13-21(14-25)19-5-7-22(24)8-6-19/h5-13H,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 360.89 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3121509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).