(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile

C21H17ClN2O — CID 50856552

IUPAC(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)ccc2/C=C(/C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClN2O/c1-15-6-7-20(24(15)19-8-10-21(25-2)11-9-19)13-17(14-23)16-4-3-5-18(22)12-16/h3-13H,1-2H3/b17-13-
InChIKeyBGVQWRWGTGOGCG-LGMDPLHJSA-N
MW348.83 g/mol
LogP5.51
Rot. Bonds4

About (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile

(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile (PubChem CID 50856552) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile
PubChem CID50856552
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)ccc2/C=C(/C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClN2O/c1-15-6-7-20(24(15)19-8-10-21(25-2)11-9-19)13-17(14-23)16-4-3-5-18(22)12-16/h3-13H,1-2H3/b17-13-
InChIKeyBGVQWRWGTGOGCG-LGMDPLHJSA-N
XLogP5.51
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 50856455
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 50856412
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid
CID 50856715
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile (CID 50856552) is (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile is COc1ccc(-n2c(C)ccc2/C=C(/C#N)c2cccc(Cl)c2)cc1.
What is the InChIKey of (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile?
The InChIKey is BGVQWRWGTGOGCG-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H17ClN2O/c1-15-6-7-20(24(15)19-8-10-21(25-2)11-9-19)13-17(14-23)16-4-3-5-18(22)12-16/h3-13H,1-2H3/b17-13-.
What are the key properties of (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile?
(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile has a molecular weight of 348.83 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 50856552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).