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

C21H17ClN2O — CID 5030808

IUPAC2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2Cl)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C21H17ClN2O/c1-14-11-16(12-17(13-23)20-5-3-4-6-21(20)22)15(2)24(14)18-7-9-19(25)10-8-18/h3-12,25H,1-2H3
InChIKeyLJMVANMOVOFNHL-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.52
Rot. Bonds3

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

2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 5030808) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
PubChem CID5030808
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2Cl)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C21H17ClN2O/c1-14-11-16(12-17(13-23)20-5-3-4-6-21(20)22)15(2)24(14)18-7-9-19(25)10-8-18/h3-12,25H,1-2H3
InChIKeyLJMVANMOVOFNHL-UHFFFAOYSA-N
XLogP5.52
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.52
H-Bond Donors ≤ 51
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

2-(2-chlorophenyl)-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 3933290
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3447142
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
2-(2-chlorophenyl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4283350
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6051417
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033
3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3936351
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 5030808) is 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(C=C(C#N)c2ccccc2Cl)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is LJMVANMOVOFNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O/c1-14-11-16(12-17(13-23)20-5-3-4-6-21(20)22)15(2)24(14)18-7-9-19(25)10-8-18/h3-12,25H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 348.83 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 5030808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).