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

C25H23NO7 — CID 4601228

IUPACmethyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(C(=O)OC)cc3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C25H23NO7/c1-5-33-24(29)18-10-12-19(13-11-18)26-15(2)21(25(30)32-4)20(22(26)27)14-16-6-8-17(9-7-16)23(28)31-3/h6-14H,5H2,1-4H3
InChIKeyPECVBUVCCAXHHK-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.53
Rot. Bonds6

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

methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4601228) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4601228
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Namemethyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(C(=O)OC)cc3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C25H23NO7/c1-5-33-24(29)18-10-12-19(13-11-18)26-15(2)21(25(30)32-4)20(22(26)27)14-16-6-8-17(9-7-16)23(28)31-3/h6-14H,5H2,1-4H3
InChIKeyPECVBUVCCAXHHK-UHFFFAOYSA-N
XLogP3.53
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.53
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1100940
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
methyl 1-(4-carbamoylphenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3627780
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4033799
methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030939
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 4601228) is methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(C(=O)OC)cc3)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is PECVBUVCCAXHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-5-33-24(29)18-10-12-19(13-11-18)26-15(2)21(25(30)32-4)20(22(26)27)14-16-6-8-17(9-7-16)23(28)31-3/h6-14H,5H2,1-4H3.
What are the key properties of methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 3.53, 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)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4601228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).