methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate

C28H24FN3O6 — CID 126190379

IUPACmethyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O
InChIInChI=1S/C28H24FN3O6/c1-16-4-10-20(11-5-16)32-17(2)24(28(36)37-3)25(33)23(32)14-21-12-13-22(38-21)15-30-26(34)27(35)31-19-8-6-18(29)7-9-19/h4-14H,15H2,1-3H3,(H,30,34)(H,31,35)/b23-14+
InChIKeyFHFZNUWKTGXTMN-OEAKJJBVSA-N
MW517.51 g/mol
LogP3.86
Rot. Bonds6

About methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate

methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate (PubChem CID 126190379) has the molecular formula C28H24FN3O6 and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
PubChem CID126190379
Molecular FormulaC28H24FN3O6
Molecular Weight517.51 g/mol
Exact Mass517.16
IUPAC Namemethyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O
InChIInChI=1S/C28H24FN3O6/c1-16-4-10-20(11-5-16)32-17(2)24(28(36)37-3)25(33)23(32)14-21-12-13-22(38-21)15-30-26(34)27(35)31-19-8-6-18(29)7-9-19/h4-14H,15H2,1-3H3,(H,30,34)(H,31,35)/b23-14+
InChIKeyFHFZNUWKTGXTMN-OEAKJJBVSA-N
XLogP3.86
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 795870
Butyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 1903239
[2-(4-Methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2430426
1-(furan-2-ylmethyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2815709
Oxamide, N-furfuryl-N'-(2,4-dimethylphenyl)-
CID 565940
methyl (5E)-5-{[5-({[ethoxy(oxo)acetyl]amino}methyl)furan-2-yl]methylidene}-1-(4-fluorophenyl)-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5291831
N-2-furoyl-N-(4-methylphenyl)phenylalaninamide
CID 2955621
N-[[(5S)-3-[3-fluoro-4-[4-[(furan-2-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403962
Furan-2-carboxylic acid [({phenyl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-p-tolyl-carbamoyl)-methyl]-amide
CID 648688
Furan-2-carboxylic acid [(4-fluoro-benzylcarbamoyl)-methyl]-(3-fluoro-phenyl)-amide
CID 648900
N-(furan-2-ylmethyl)-1-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 653418
Furan-2-carboxylic acid [((3-fluoro-phenyl)-{phenyl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-carbamoyl)-methyl]-amide
CID 656121

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate (CID 126190379) is methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O.
What is the InChIKey of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The InChIKey is FHFZNUWKTGXTMN-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H24FN3O6/c1-16-4-10-20(11-5-16)32-17(2)24(28(36)37-3)25(33)23(32)14-21-12-13-22(38-21)15-30-26(34)27(35)31-19-8-6-18(29)7-9-19/h4-14H,15H2,1-3H3,(H,30,34)(H,31,35)/b23-14+.
What are the key properties of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126190379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).