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

C23H23N3O6 — CID 126021133

IUPACmethyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1
InChIInChI=1S/C23H23N3O6/c1-13-5-7-15(8-6-13)25-21(28)20(27)24-12-17-10-9-16(32-17)11-18-19(23(30)31-4)14(2)26(3)22(18)29/h5-11H,12H2,1-4H3,(H,24,27)(H,25,28)/b18-11+
InChIKeyQBKKTSQCBOQWDM-WOJGMQOQSA-N
MW437.45 g/mol
LogP2.15
Rot. Bonds5

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

methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 126021133) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID126021133
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namemethyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1
InChIInChI=1S/C23H23N3O6/c1-13-5-7-15(8-6-13)25-21(28)20(27)24-12-17-10-9-16(32-17)11-18-19(23(30)31-4)14(2)26(3)22(18)29/h5-11H,12H2,1-4H3,(H,24,27)(H,25,28)/b18-11+
InChIKeyQBKKTSQCBOQWDM-WOJGMQOQSA-N
XLogP2.15
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.15
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 methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

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)-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)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126009415
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
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)-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
methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126024104
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
methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126020429
methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126011307
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)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126017806

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate (CID 126021133) is methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1.
What is the InChIKey of methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is QBKKTSQCBOQWDM-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-13-5-7-15(8-6-13)25-21(28)20(27)24-12-17-10-9-16(32-17)11-18-19(23(30)31-4)14(2)26(3)22(18)29/h5-11H,12H2,1-4H3,(H,24,27)(H,25,28)/b18-11+.
What are the key properties of methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-1,2-dimethyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126021133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).