methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

C17H19NO5 — CID 98088195

IUPACmethyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19NO5/c1-10-15(17(20)23-5)12(16(19)18(10)2)8-11-6-7-13(21-3)14(9-11)22-4/h6-9H,1-5H3/b12-8-
InChIKeyALCOYQNNKBCMLU-WQLSENKSSA-N
MW317.34 g/mol
LogP2.01
Rot. Bonds4

About methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 98088195) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID98088195
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19NO5/c1-10-15(17(20)23-5)12(16(19)18(10)2)8-11-6-7-13(21-3)14(9-11)22-4/h6-9H,1-5H3/b12-8-
InChIKeyALCOYQNNKBCMLU-WQLSENKSSA-N
XLogP2.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 869302
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2270378
methyl (4Z)-4-benzylidene-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126070967
methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3481921
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109496
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 21369790

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 98088195) is methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ALCOYQNNKBCMLU-WQLSENKSSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-15(17(20)23-5)12(16(19)18(10)2)8-11-6-7-13(21-3)14(9-11)22-4/h6-9H,1-5H3/b12-8-.
What are the key properties of methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 98088195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).