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

C24H20FN3O3 — CID 1351473

IUPACmethyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C24H20FN3O3/c1-15-12-18(13-19(14-26)23(29)27-21-8-6-20(25)7-9-21)16(2)28(15)22-10-4-17(5-11-22)24(30)31-3/h4-13H,1-3H3,(H,27,29)/b19-13-
InChIKeyNIHUHZJIPNDZBU-UYRXBGFRSA-N
MW417.44 g/mol
LogP4.57
Rot. Bonds5

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

methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 1351473) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID1351473
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Namemethyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C24H20FN3O3/c1-15-12-18(13-19(14-26)23(29)27-21-8-6-20(25)7-9-21)16(2)28(15)22-10-4-17(5-11-22)24(30)31-3/h4-13H,1-3H3,(H,27,29)/b19-13-
InChIKeyNIHUHZJIPNDZBU-UYRXBGFRSA-N
XLogP4.57
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.57
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'}

Analyze methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2875937
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3999830
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3529519
4-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269359
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 1351473) is methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is NIHUHZJIPNDZBU-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-15-12-18(13-19(14-26)23(29)27-21-8-6-20(25)7-9-21)16(2)28(15)22-10-4-17(5-11-22)24(30)31-3/h4-13H,1-3H3,(H,27,29)/b19-13-.
What are the key properties of methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 417.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 1351473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).