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

C23H22BrNO5 — CID 98073467

IUPACethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C23H22BrNO5/c1-5-30-23(27)21-14(2)25(17-9-7-16(24)8-10-17)22(26)19(21)12-15-6-11-18(28-3)13-20(15)29-4/h6-13H,5H2,1-4H3/b19-12-
InChIKeyRMGLEOFAUREJSY-UNOMPAQXSA-N
MW472.34 g/mol
LogP4.73
Rot. Bonds6

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

ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 98073467) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID98073467
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Nameethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIInChI=1S/C23H22BrNO5/c1-5-30-23(27)21-14(2)25(17-9-7-16(24)8-10-17)22(26)19(21)12-15-6-11-18(28-3)13-20(15)29-4/h6-13H,5H2,1-4H3/b19-12-
InChIKeyRMGLEOFAUREJSY-UNOMPAQXSA-N
XLogP4.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.73
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'}

Analyze ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 3455036
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21369859
ethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 990116
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025527
ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 5152941
ethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 6285523
ethyl (4E)-1-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2262679
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
ethyl (4Z)-1-(4-bromophenyl)-4-[(3-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21211597
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
ethyl (4E)-1-(4-bromophenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6979129

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 98073467) is ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is RMGLEOFAUREJSY-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-5-30-23(27)21-14(2)25(17-9-7-16(24)8-10-17)22(26)19(21)12-15-6-11-18(28-3)13-20(15)29-4/h6-13H,5H2,1-4H3/b19-12-.
What are the key properties of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 98073467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).