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

C24H25NO6 — CID 2270378

IUPACmethyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C24H25NO6/c1-15-22(24(28)31-4)19(13-16-5-8-18(26)9-6-16)23(27)25(15)12-11-17-7-10-20(29-2)21(14-17)30-3/h5-10,13-14,26H,11-12H2,1-4H3/b19-13-
InChIKeyQFDBCKLUVVNRFS-UYRXBGFRSA-N
MW423.47 g/mol
LogP3.32
Rot. Bonds7

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

methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2270378) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2270378
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namemethyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C24H25NO6/c1-15-22(24(28)31-4)19(13-16-5-8-18(26)9-6-16)23(27)25(15)12-11-17-7-10-20(29-2)21(14-17)30-3/h5-10,13-14,26H,11-12H2,1-4H3/b19-13-
InChIKeyQFDBCKLUVVNRFS-UYRXBGFRSA-N
XLogP3.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1331575
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1001569
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4675329
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-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126071651
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063648
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 98088195

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 2270378) is methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1.
What is the InChIKey of methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is QFDBCKLUVVNRFS-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H25NO6/c1-15-22(24(28)31-4)19(13-16-5-8-18(26)9-6-16)23(27)25(15)12-11-17-7-10-20(29-2)21(14-17)30-3/h5-10,13-14,26H,11-12H2,1-4H3/b19-13-.
What are the key properties of methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2270378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).