4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate

C24H22N3O2- — CID 7372237

IUPAC4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
SMILESCc1cc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C24H23N3O2/c1-16-13-20(14-21(15-25)18-5-7-19(8-6-18)24(28)29)17(2)27(16)23-11-9-22(10-12-23)26(3)4/h5-14H,1-4H3,(H,28,29)/p-1/b21-14-
InChIKeyIVFKIAGYBXCYJA-STZFKDTASA-M
MW384.46 g/mol
LogP3.59
Rot. Bonds5

About 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate

4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate (PubChem CID 7372237) has the molecular formula C24H22N3O2- and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
PubChem CID7372237
Molecular FormulaC24H22N3O2-
Molecular Weight384.46 g/mol
Exact Mass384.17
IUPAC Name4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
SMILESCc1cc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C24H23N3O2/c1-16-13-20(14-21(15-25)18-5-7-19(8-6-18)24(28)29)17(2)27(16)23-11-9-22(10-12-23)26(3)4/h5-14H,1-4H3,(H,28,29)/p-1/b21-14-
InChIKeyIVFKIAGYBXCYJA-STZFKDTASA-M
XLogP3.59
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375128
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1354739
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate?
The IUPAC name of 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate (CID 7372237) is 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate.
What is the SMILES notation for 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate?
The canonical SMILES for 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate is Cc1cc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate?
The InChIKey is IVFKIAGYBXCYJA-STZFKDTASA-M. The full InChI is InChI=1S/C24H23N3O2/c1-16-13-20(14-21(15-25)18-5-7-19(8-6-18)24(28)29)17(2)27(16)23-11-9-22(10-12-23)26(3)4/h5-14H,1-4H3,(H,28,29)/p-1/b21-14-.
What are the key properties of 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate?
4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate is sourced from PubChem (CID 7372237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).