ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate

C28H26N2O6 — CID 58657944

IUPACethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)/C1=C1/C(=O)N(C)C(c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C28H26N2O6/c1-5-35-27(33)21-19(25(31)29(3)23(21)17-13-9-7-10-14-17)20-22(28(34)36-6-2)24(30(4)26(20)32)18-15-11-8-12-16-18/h7-16H,5-6H2,1-4H3/b20-19+
InChIKeyWFDPARGMWVAKGV-FMQUCBEESA-N
MW486.52 g/mol
LogP3.18
Rot. Bonds6

About ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate

ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate (PubChem CID 58657944) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate
PubChem CID58657944
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Nameethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)/C1=C1/C(=O)N(C)C(c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C28H26N2O6/c1-5-35-27(33)21-19(25(31)29(3)23(21)17-13-9-7-10-14-17)20-22(28(34)36-6-2)24(30(4)26(20)32)18-15-11-8-12-16-18/h7-16H,5-6H2,1-4H3/b20-19+
InChIKeyWFDPARGMWVAKGV-FMQUCBEESA-N
XLogP3.18
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
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 2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 744955
methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5340272
2,5-Dimethyl-1,4-dioxo-3,6-diphenylpyrrolo(3,4-c)pyrrole
CID 13803440
ethyl (4Z)-4-(2-fluorobenzylidene)-1-(2-methoxyethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1926527
Ethyl 1-benzyl-5-hydroxy-2-oxo-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 59575769
methyl 2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754865
methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
methyl (4Z)-1-benzyl-4-(3-chlorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1922666
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5293156
methyl (4Z)-4-benzylidene-1,2-dimethyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1737454
Ethyl 2-[1-benzyl-2-oxo-4-(phenylmethoxymethyl)-3-pyridinyl]acetate
CID 11811237
Ethyl 1-benzyl-4,5-dioxo-2-phenyl-4,5-dihydro-1h-pyrrole-3-carboxylate
CID 11035034

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate (CID 58657944) is ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)/C1=C1/C(=O)N(C)C(c2ccccc2)=C1C(=O)OCC.
What is the InChIKey of ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate?
The InChIKey is WFDPARGMWVAKGV-FMQUCBEESA-N. The full InChI is InChI=1S/C28H26N2O6/c1-5-35-27(33)21-19(25(31)29(3)23(21)17-13-9-7-10-14-17)20-22(28(34)36-6-2)24(30(4)26(20)32)18-15-11-8-12-16-18/h7-16H,5-6H2,1-4H3/b20-19+.
What are the key properties of ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate?
ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 58657944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).