methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C26H29NO6 — CID 2936415

IUPACmethyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCOc1ccc(C=C2C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OCC
InChIInChI=1S/C26H29NO6/c1-6-14-33-22-13-8-18(16-23(22)32-7-2)15-21-24(26(29)31-5)17(3)27(25(21)28)19-9-11-20(30-4)12-10-19/h8-13,15-16H,6-7,14H2,1-5H3
InChIKeyPCWZZZVVPXTOCU-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.76
Rot. Bonds9

About methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2936415) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2936415
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Namemethyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCOc1ccc(C=C2C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OCC
InChIInChI=1S/C26H29NO6/c1-6-14-33-22-13-8-18(16-23(22)32-7-2)15-21-24(26(29)31-5)17(3)27(25(21)28)19-9-11-20(30-4)12-10-19/h8-13,15-16H,6-7,14H2,1-5H3
InChIKeyPCWZZZVVPXTOCU-UHFFFAOYSA-N
XLogP4.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372965
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879
methyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126004698
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
ethyl (4E)-1-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2262679
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
methyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373344
methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126028008
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 2936415) is methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCCOc1ccc(C=C2C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OCC.
What is the InChIKey of methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is PCWZZZVVPXTOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-6-14-33-22-13-8-18(16-23(22)32-7-2)15-21-24(26(29)31-5)17(3)27(25(21)28)19-9-11-20(30-4)12-10-19/h8-13,15-16H,6-7,14H2,1-5H3.
What are the key properties of methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2936415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).