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

C24H25NO5 — CID 126025527

IUPACmethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C24H25NO5/c1-14-9-15(2)11-18(10-14)25-16(3)22(24(27)30-6)20(23(25)26)12-17-7-8-19(28-4)13-21(17)29-5/h7-13H,1-6H3/b20-12-
InChIKeyZLPXZIBLWDQSMV-NDENLUEZSA-N
MW407.47 g/mol
LogP4.20
Rot. Bonds5

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

methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126025527) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126025527
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C24H25NO5/c1-14-9-15(2)11-18(10-14)25-16(3)22(24(27)30-6)20(23(25)26)12-17-7-8-19(28-4)13-21(17)29-5/h7-13H,1-6H3/b20-12-
InChIKeyZLPXZIBLWDQSMV-NDENLUEZSA-N
XLogP4.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.20
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 (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126372066
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126375003
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 98073467
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261716
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372948
methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373329

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126025527) is methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)/C1=C\c1ccc(OC)cc1OC.
What is the InChIKey of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ZLPXZIBLWDQSMV-NDENLUEZSA-N. The full InChI is InChI=1S/C24H25NO5/c1-14-9-15(2)11-18(10-14)25-16(3)22(24(27)30-6)20(23(25)26)12-17-7-8-19(28-4)13-21(17)29-5/h7-13H,1-6H3/b20-12-.
What are the key properties of methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126025527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).