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

C22H19FN2O — CID 3532033

IUPAC2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)cc1
InChIInChI=1S/C22H19FN2O/c1-15-12-17(13-18(14-24)21-6-4-5-7-22(21)23)16(2)25(15)19-8-10-20(26-3)11-9-19/h4-13H,1-3H3
InChIKeyIYOWWDMJUVPCFJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.31
Rot. Bonds4

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

2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 3532033) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
PubChem CID3532033
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)cc1
InChIInChI=1S/C22H19FN2O/c1-15-12-17(13-18(14-24)21-6-4-5-7-22(21)23)16(2)25(15)19-8-10-20(26-3)11-9-19/h4-13H,1-3H3
InChIKeyIYOWWDMJUVPCFJ-UHFFFAOYSA-N
XLogP5.31
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.31
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'}

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Related Compounds

(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6051417
3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3525897
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3554169
2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 5030808
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2-(2-chlorophenyl)-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 3933290
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5114783
(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 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 3532033) is 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is COc1ccc(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is IYOWWDMJUVPCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O/c1-15-12-17(13-18(14-24)21-6-4-5-7-22(21)23)16(2)25(15)19-8-10-20(26-3)11-9-19/h4-13H,1-3H3.
What are the key properties of 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 346.41 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3532033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).