ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H24ClN3O3 — CID 1355832

IUPACethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)cc1
InChIInChI=1S/C26H24ClN3O3/c1-5-33-26(32)19-9-11-22(12-10-19)30-16(2)13-20(18(30)4)14-21(15-28)25(31)29-24-8-6-7-23(27)17(24)3/h6-14H,5H2,1-4H3,(H,29,31)/b21-14+
InChIKeyBWNPLNXSAWGZFV-KGENOOAVSA-N
MW461.95 g/mol
LogP5.78
Rot. Bonds6

About ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 1355832) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID1355832
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Nameethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)cc1
InChIInChI=1S/C26H24ClN3O3/c1-5-33-26(32)19-9-11-22(12-10-19)30-16(2)13-20(18(30)4)14-21(15-28)25(31)29-24-8-6-7-23(27)17(24)3/h6-14H,5H2,1-4H3,(H,29,31)/b21-14+
InChIKeyBWNPLNXSAWGZFV-KGENOOAVSA-N
XLogP5.78
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92947739
(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 92989011
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
ethyl 2-[[(E)-2-cyano-3-[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382240
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382400
ethyl 4-[3-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1129074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 1355832) is ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is BWNPLNXSAWGZFV-KGENOOAVSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-5-33-26(32)19-9-11-22(12-10-19)30-16(2)13-20(18(30)4)14-21(15-28)25(31)29-24-8-6-7-23(27)17(24)3/h6-14H,5H2,1-4H3,(H,29,31)/b21-14+.
What are the key properties of ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 461.95 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 1355832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).