(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile

C22H19FN2 — CID 124523192

IUPAC(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCc1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H19FN2/c1-15-4-10-22(11-5-15)25-16(2)12-19(17(25)3)13-20(14-24)18-6-8-21(23)9-7-18/h4-13H,1-3H3/b20-13-
InChIKeyXBOBJRRSPNJPIW-MOSHPQCFSA-N
MW330.41 g/mol
LogP5.61
Rot. Bonds3

About (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 124523192) has the molecular formula C22H19FN2 and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
PubChem CID124523192
Molecular FormulaC22H19FN2
Molecular Weight330.41 g/mol
Exact Mass330.15
IUPAC Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCc1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H19FN2/c1-15-4-10-22(11-5-15)25-16(2)12-19(17(25)3)13-20(14-24)18-6-8-21(23)9-7-18/h4-13H,1-3H3/b20-13-
InChIKeyXBOBJRRSPNJPIW-MOSHPQCFSA-N
XLogP5.61
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.61
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'}

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Related Compounds

3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375128
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 23939266
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
CID 7372237

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile (CID 124523192) is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile is Cc1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is XBOBJRRSPNJPIW-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H19FN2/c1-15-4-10-22(11-5-15)25-16(2)12-19(17(25)3)13-20(14-24)18-6-8-21(23)9-7-18/h4-13H,1-3H3/b20-13-.
What are the key properties of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 330.41 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 124523192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).