ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C25H25NO5 — CID 1100940

IUPACethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H25NO5/c1-6-31-25(29)22-17(4)26(20-12-7-15(2)16(3)13-20)23(27)21(22)14-18-8-10-19(11-9-18)24(28)30-5/h7-14H,6H2,1-5H3
InChIKeyYFMKQZOATVNYPB-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.36
Rot. Bonds5

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

ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1100940) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1100940
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Nameethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H25NO5/c1-6-31-25(29)22-17(4)26(20-12-7-15(2)16(3)13-20)23(27)21(22)14-18-8-10-19(11-9-18)24(28)30-5/h7-14H,6H2,1-5H3
InChIKeyYFMKQZOATVNYPB-UHFFFAOYSA-N
XLogP4.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.36
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 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2188084
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
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
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
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
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
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-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 1100940) is ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is YFMKQZOATVNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-6-31-25(29)22-17(4)26(20-12-7-15(2)16(3)13-20)23(27)21(22)14-18-8-10-19(11-9-18)24(28)30-5/h7-14H,6H2,1-5H3.
What are the key properties of ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1100940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).