ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate

C25H28N4O5 — CID 15160760

IUPACethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)CCC(=O)OC)[nH]c(Cc2[nH]c(C=C(C#N)C#N)c(C)c2CC)c1C
InChIInChI=1S/C25H28N4O5/c1-6-17-14(3)18(10-16(12-26)13-27)28-20(17)11-19-15(4)23(25(32)34-7-2)24(29-19)21(30)8-9-22(31)33-5/h10,28-29H,6-9,11H2,1-5H3
InChIKeyUEOPRWYTMMDKJZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.86
Rot. Bonds10

About ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 15160760) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID15160760
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nameethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)CCC(=O)OC)[nH]c(Cc2[nH]c(C=C(C#N)C#N)c(C)c2CC)c1C
InChIInChI=1S/C25H28N4O5/c1-6-17-14(3)18(10-16(12-26)13-27)28-20(17)11-19-15(4)23(25(32)34-7-2)24(29-19)21(30)8-9-22(31)33-5/h10,28-29H,6-9,11H2,1-5H3
InChIKeyUEOPRWYTMMDKJZ-UHFFFAOYSA-N
XLogP3.86
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate (CID 15160760) is ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C(=O)CCC(=O)OC)[nH]c(Cc2[nH]c(C=C(C#N)C#N)c(C)c2CC)c1C.
What is the InChIKey of ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UEOPRWYTMMDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-6-17-14(3)18(10-16(12-26)13-27)28-20(17)11-19-15(4)23(25(32)34-7-2)24(29-19)21(30)8-9-22(31)33-5/h10,28-29H,6-9,11H2,1-5H3.
What are the key properties of ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(2,2-dicyanoethenyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 15160760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).