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

C36H29N3O3 — CID 124534435

IUPACethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C36H29N3O3/c1-3-42-36(41)28-16-20-32(21-17-28)39-33(26-10-6-4-7-11-26)23-29(34(39)27-12-8-5-9-13-27)22-30(24-37)35(40)38-31-18-14-25(2)15-19-31/h4-23H,3H2,1-2H3,(H,38,40)/b30-22+
InChIKeyPTSLQYWFOHNWLO-JBASAIQMSA-N
MW551.65 g/mol
LogP7.84
Rot. Bonds8

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

ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 124534435) has the molecular formula C36H29N3O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
PubChem CID124534435
Molecular FormulaC36H29N3O3
Molecular Weight551.65 g/mol
Exact Mass551.22
IUPAC Nameethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C36H29N3O3/c1-3-42-36(41)28-16-20-32(21-17-28)39-33(26-10-6-4-7-11-26)23-29(34(39)27-12-8-5-9-13-27)22-30(24-37)35(40)38-31-18-14-25(2)15-19-31/h4-23H,3H2,1-2H3,(H,38,40)/b30-22+
InChIKeyPTSLQYWFOHNWLO-JBASAIQMSA-N
XLogP7.84
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide
CID 51342257
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate
CID 2368300
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 94844520
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 124534435) is ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The InChIKey is PTSLQYWFOHNWLO-JBASAIQMSA-N. The full InChI is InChI=1S/C36H29N3O3/c1-3-42-36(41)28-16-20-32(21-17-28)39-33(26-10-6-4-7-11-26)23-29(34(39)27-12-8-5-9-13-27)22-30(24-37)35(40)38-31-18-14-25(2)15-19-31/h4-23H,3H2,1-2H3,(H,38,40)/b30-22+.
What are the key properties of ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 551.65 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 124534435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).