ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate

C26H24N3O5+ — CID 2781141

IUPACethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C([n+]3ccccc3)C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-3-34-26(32)19-9-11-20(12-10-19)27-22-23(28-15-5-4-6-16-28)25(31)29(24(22)30)17-18-7-13-21(33-2)14-8-18/h4-16H,3,17H2,1-2H3/p+1
InChIKeyNIYPUONYNVAMTP-UHFFFAOYSA-O
MW458.49 g/mol
LogP3.01
Rot. Bonds8

About ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate

ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate (PubChem CID 2781141) has the molecular formula C26H24N3O5+ and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate
PubChem CID2781141
Molecular FormulaC26H24N3O5+
Molecular Weight458.49 g/mol
Exact Mass458.17
IUPAC Nameethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C([n+]3ccccc3)C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-3-34-26(32)19-9-11-20(12-10-19)27-22-23(28-15-5-4-6-16-28)25(31)29(24(22)30)17-18-7-13-21(33-2)14-8-18/h4-16H,3,17H2,1-2H3/p+1
InChIKeyNIYPUONYNVAMTP-UHFFFAOYSA-O
XLogP3.01
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
CID 1191571
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698501
ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
CID 11477229
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate (CID 2781141) is ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=C([n+]3ccccc3)C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate?
The InChIKey is NIYPUONYNVAMTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N3O5/c1-3-34-26(32)19-9-11-20(12-10-19)27-22-23(28-15-5-4-6-16-28)25(31)29(24(22)30)17-18-7-13-21(33-2)14-8-18/h4-16H,3,17H2,1-2H3/p+1.
What are the key properties of ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate?
ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate has a molecular weight of 458.49 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 2781141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).