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

C24H21N3O4 — CID 126224032

IUPACethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C24H21N3O4/c1-4-31-24(28)19-7-9-22(10-8-19)26-16(2)13-20(17(26)3)14-21(15-25)18-5-11-23(12-6-18)27(29)30/h5-14H,4H2,1-3H3/b21-14-
InChIKeyXECFQKNOFQUUQB-STZFKDTASA-N
MW415.45 g/mol
LogP5.24
Rot. Bonds6

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

ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126224032) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID126224032
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Nameethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C24H21N3O4/c1-4-31-24(28)19-7-9-22(10-8-19)26-16(2)13-20(17(26)3)14-21(15-25)18-5-11-23(12-6-18)27(29)30/h5-14H,4H2,1-3H3/b21-14-
InChIKeyXECFQKNOFQUUQB-STZFKDTASA-N
XLogP5.24
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220818
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2951580
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
ethyl 4-[3-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1129074
4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
CID 7372237
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3959421
(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126224032) is ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is XECFQKNOFQUUQB-STZFKDTASA-N. The full InChI is InChI=1S/C24H21N3O4/c1-4-31-24(28)19-7-9-22(10-8-19)26-16(2)13-20(17(26)3)14-21(15-25)18-5-11-23(12-6-18)27(29)30/h5-14H,4H2,1-3H3/b21-14-.
What are the key properties of ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).