(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C22H16Cl2N2O — CID 21381997

IUPAC(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl2N2O/c1-14-10-17(11-18(13-25)22(27)16-6-4-3-5-7-16)15(2)26(14)19-8-9-20(23)21(24)12-19/h3-12H,1-2H3/b18-11+
InChIKeyVBDAJHMZRVTAQW-WOJGMQOQSA-N
MW395.29 g/mol
LogP6.19
Rot. Bonds4

About (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 21381997) has the molecular formula C22H16Cl2N2O and a molecular weight of 395.29 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
PubChem CID21381997
Molecular FormulaC22H16Cl2N2O
Molecular Weight395.29 g/mol
Exact Mass394.06
IUPAC Name(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl2N2O/c1-14-10-17(11-18(13-25)22(27)16-6-4-3-5-7-16)15(2)26(14)19-8-9-20(23)21(24)12-19/h3-12H,1-2H3/b18-11+
InChIKeyVBDAJHMZRVTAQW-WOJGMQOQSA-N
XLogP6.19
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 56.19
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
CID 21381916
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 3692194
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 21381997) is (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is VBDAJHMZRVTAQW-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H16Cl2N2O/c1-14-10-17(11-18(13-25)22(27)16-6-4-3-5-7-16)15(2)26(14)19-8-9-20(23)21(24)12-19/h3-12H,1-2H3/b18-11+.
What are the key properties of (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 395.29 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 21381997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).