ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

C26H30N2O6 — CID 126065840

IUPACethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C
InChIInChI=1S/C26H30N2O6/c1-7-34-26(31)23-18(4)27(12-13-32-5)24(29)21(23)15-19-14-16(2)28(17(19)3)22-11-9-8-10-20(22)25(30)33-6/h8-11,14-15H,7,12-13H2,1-6H3/b21-15-
InChIKeyRAKYTSLPRWGNOK-QNGOZBTKSA-N
MW466.53 g/mol
LogP3.59
Rot. Bonds8

About ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126065840) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126065840
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C
InChIInChI=1S/C26H30N2O6/c1-7-34-26(31)23-18(4)27(12-13-32-5)24(29)21(23)15-19-14-16(2)28(17(19)3)22-11-9-8-10-20(22)25(30)33-6/h8-11,14-15H,7,12-13H2,1-6H3/b21-15-
InChIKeyRAKYTSLPRWGNOK-QNGOZBTKSA-N
XLogP3.59
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068168
ethyl 1-(2-methoxyethyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3920496
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065952
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
methyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068673
methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4297382
ethyl (4Z)-4-[(2-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300662
methyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245319
methyl 4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3559998
methyl 4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4643028
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126065840) is ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C.
What is the InChIKey of ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is RAKYTSLPRWGNOK-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-7-34-26(31)23-18(4)27(12-13-32-5)24(29)21(23)15-19-14-16(2)28(17(19)3)22-11-9-8-10-20(22)25(30)33-6/h8-11,14-15H,7,12-13H2,1-6H3/b21-15-.
What are the key properties of ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126065840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).