3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile

C24H23FN2 — CID 23939266

IUPAC3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCCc1cccc(C)c1-n1c(C)cc(C=C(C#N)c2ccc(F)cc2)c1C
InChIInChI=1S/C24H23FN2/c1-5-19-8-6-7-16(2)24(19)27-17(3)13-21(18(27)4)14-22(15-26)20-9-11-23(25)12-10-20/h6-14H,5H2,1-4H3
InChIKeyCRHYFQQNXOEFQW-UHFFFAOYSA-N
MW358.46 g/mol
LogP6.17
Rot. Bonds4

About 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile

3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 23939266) has the molecular formula C24H23FN2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
PubChem CID23939266
Molecular FormulaC24H23FN2
Molecular Weight358.46 g/mol
Exact Mass358.18
IUPAC Name3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCCc1cccc(C)c1-n1c(C)cc(C=C(C#N)c2ccc(F)cc2)c1C
InChIInChI=1S/C24H23FN2/c1-5-19-8-6-7-16(2)24(19)27-17(3)13-21(18(27)4)14-22(15-26)20-9-11-23(25)12-10-20/h6-14H,5H2,1-4H3
InChIKeyCRHYFQQNXOEFQW-UHFFFAOYSA-N
XLogP6.17
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 56.17
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

2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 4568360
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 92908149
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 92954288
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 3770410
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid
CID 6456630
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile (CID 23939266) is 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile is CCc1cccc(C)c1-n1c(C)cc(C=C(C#N)c2ccc(F)cc2)c1C.
What is the InChIKey of 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is CRHYFQQNXOEFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2/c1-5-19-8-6-7-16(2)24(19)27-17(3)13-21(18(27)4)14-22(15-26)20-9-11-23(25)12-10-20/h6-14H,5H2,1-4H3.
What are the key properties of 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 358.46 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 23939266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).