ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

C27H31N3O6 — CID 126009415

IUPACethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1
InChIInChI=1S/C27H31N3O6/c1-6-35-27(34)23-18(5)30(15-16(2)3)26(33)22(23)13-20-11-12-21(36-20)14-28-24(31)25(32)29-19-9-7-17(4)8-10-19/h7-13,16H,6,14-15H2,1-5H3,(H,28,31)(H,29,32)/b22-13+
InChIKeyAXHNULMRVYFWCI-LPYMAVHISA-N
MW493.56 g/mol
LogP3.56
Rot. Bonds8

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

ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (PubChem CID 126009415) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
PubChem CID126009415
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nameethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1
InChIInChI=1S/C27H31N3O6/c1-6-35-27(34)23-18(5)30(15-16(2)3)26(33)22(23)13-20-11-12-21(36-20)14-28-24(31)25(32)29-19-9-7-17(4)8-10-19/h7-13,16H,6,14-15H2,1-5H3,(H,28,31)(H,29,32)/b22-13+
InChIKeyAXHNULMRVYFWCI-LPYMAVHISA-N
XLogP3.56
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 9498053
methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
CID 126012401
methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate
CID 126021133
methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126020741
ethyl 2-methyl-4-[(4-methylphenyl)methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 684432
methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027505
ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126010334
methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126017806
methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126009845
methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126009776
methyl 1-cyclohexyl-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5139093
methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126021049

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (CID 126009415) is ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1.
What is the InChIKey of ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is AXHNULMRVYFWCI-LPYMAVHISA-N. The full InChI is InChI=1S/C27H31N3O6/c1-6-35-27(34)23-18(5)30(15-16(2)3)26(33)22(23)13-20-11-12-21(36-20)14-28-24(31)25(32)29-19-9-7-17(4)8-10-19/h7-13,16H,6,14-15H2,1-5H3,(H,28,31)(H,29,32)/b22-13+.
What are the key properties of ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126009415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).