methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C21H18FNO4 — CID 39358441

IUPACmethyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccccc1F
InChIInChI=1S/C21H18FNO4/c1-13-19(21(25)27-3)17(12-14-6-4-5-7-18(14)22)20(24)23(13)15-8-10-16(26-2)11-9-15/h4-12H,1-3H3/b17-12-
InChIKeyWFQFURWXRSGFGH-ATVHPVEESA-N
MW367.38 g/mol
LogP3.71
Rot. Bonds4

About methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 39358441) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID39358441
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Namemethyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccccc1F
InChIInChI=1S/C21H18FNO4/c1-13-19(21(25)27-3)17(12-14-6-4-5-7-18(14)22)20(24)23(13)15-8-10-16(26-2)11-9-15/h4-12H,1-3H3/b17-12-
InChIKeyWFQFURWXRSGFGH-ATVHPVEESA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate 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

ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017
methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 4603071
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372948
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065033
methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067158

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 39358441) is methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccccc1F.
What is the InChIKey of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is WFQFURWXRSGFGH-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18FNO4/c1-13-19(21(25)27-3)17(12-14-6-4-5-7-18(14)22)20(24)23(13)15-8-10-16(26-2)11-9-15/h4-12H,1-3H3/b17-12-.
What are the key properties of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 39358441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).