methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

C23H20N2O7 — CID 1331363

IUPACmethyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C23H20N2O7/c1-4-32-22(27)16-8-10-17(11-9-16)24-14(2)20(23(28)31-3)19(21(24)26)13-15-6-5-7-18(12-15)25(29)30/h5-13H,4H2,1-3H3
InChIKeyWGUZNLLBKTWZPU-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.65
Rot. Bonds6

About methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 1331363) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID1331363
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Namemethyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C23H20N2O7/c1-4-32-22(27)16-8-10-17(11-9-16)24-14(2)20(23(28)31-3)19(21(24)26)13-15-6-5-7-18(12-15)25(29)30/h5-13H,4H2,1-3H3
InChIKeyWGUZNLLBKTWZPU-UHFFFAOYSA-N
XLogP3.65
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (4Z)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863414
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124
methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl (4Z)-1-(3-methoxypropyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2257353
methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030939
ethyl (4E)-1-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2262679
ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1100940

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 1331363) is methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is WGUZNLLBKTWZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-4-32-22(27)16-8-10-17(11-9-16)24-14(2)20(23(28)31-3)19(21(24)26)13-15-6-5-7-18(12-15)25(29)30/h5-13H,4H2,1-3H3.
What are the key properties of methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1331363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).