methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H21N3O4 — CID 3999830

IUPACmethyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(O)cc3)c2C)c1
InChIInChI=1S/C24H21N3O4/c1-15-11-18(12-19(14-25)23(29)26-20-7-9-22(28)10-8-20)16(2)27(15)21-6-4-5-17(13-21)24(30)31-3/h4-13,28H,1-3H3,(H,26,29)
InChIKeyXAHUGKFVVZITDH-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.13
Rot. Bonds5

About methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3999830) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3999830
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(O)cc3)c2C)c1
InChIInChI=1S/C24H21N3O4/c1-15-11-18(12-19(14-25)23(29)26-20-7-9-22(28)10-8-20)16(2)27(15)21-6-4-5-17(13-21)24(30)31-3/h4-13,28H,1-3H3,(H,26,29)
InChIKeyXAHUGKFVVZITDH-UHFFFAOYSA-N
XLogP4.13
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-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

methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
3-[[(Z)-2-cyano-3-[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 124551527
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1270925
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3999830) is methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(O)cc3)c2C)c1.
What is the InChIKey of methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is XAHUGKFVVZITDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15-11-18(12-19(14-25)23(29)26-20-7-9-22(28)10-8-20)16(2)27(15)21-6-4-5-17(13-21)24(30)31-3/h4-13,28H,1-3H3,(H,26,29).
What are the key properties of methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3999830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).