ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate

C23H26N2O4 — CID 135497771

IUPACethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)N=C1C
InChIInChI=1S/C23H26N2O4/c1-7-29-23(27)21-15(4)24-18(22(21)26)12-17-11-14(3)25(16(17)5)19-10-13(2)8-9-20(19)28-6/h8-12,26H,7H2,1-6H3
InChIKeyPSRHWRAUEWRSSW-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.60
Rot. Bonds5

About ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate

ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate (PubChem CID 135497771) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
PubChem CID135497771
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)N=C1C
InChIInChI=1S/C23H26N2O4/c1-7-29-23(27)21-15(4)24-18(22(21)26)12-17-11-14(3)25(16(17)5)19-10-13(2)8-9-20(19)28-6/h8-12,26H,7H2,1-6H3
InChIKeyPSRHWRAUEWRSSW-UHFFFAOYSA-N
XLogP4.60
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135641280
methyl 5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135467378
methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135544687
methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135408399
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974668
methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 3755470
methyl (4Z)-4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126065833
methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135589368
methyl (4Z)-4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066481
ethyl 5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135516968
ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135545596
ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate
CID 136650580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate (CID 135497771) is ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)N=C1C.
What is the InChIKey of ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate?
The InChIKey is PSRHWRAUEWRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-7-29-23(27)21-15(4)24-18(22(21)26)12-17-11-14(3)25(16(17)5)19-10-13(2)8-9-20(19)28-6/h8-12,26H,7H2,1-6H3.
What are the key properties of ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate?
ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135497771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).