[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C29H28N2O6 — CID 23100081

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N(C)Cc4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C29H28N2O6/c1-3-36-24-15-11-21(12-16-24)26(32)19-37-29(35)22-9-13-23(14-10-22)31-27(33)17-25(28(31)34)30(2)18-20-7-5-4-6-8-20/h4-16,25H,3,17-19H2,1-2H3
InChIKeyAMLHHBDSYVWDDR-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.89
Rot. Bonds10

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23100081) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23100081
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N(C)Cc4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C29H28N2O6/c1-3-36-24-15-11-21(12-16-24)26(32)19-37-29(35)22-9-13-23(14-10-22)31-27(33)17-25(28(31)34)30(2)18-20-7-5-4-6-8-20/h4-16,25H,3,17-19H2,1-2H3
InChIKeyAMLHHBDSYVWDDR-UHFFFAOYSA-N
XLogP3.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23887067
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23832221
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100487
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
ethyl 4-[3-[cyclopropyl-(2-phenoxyacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970977
(3S)-1-(4-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 930931
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100496

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23100081) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N(C)Cc4ccccc4)C3=O)cc2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is AMLHHBDSYVWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-3-36-24-15-11-21(12-16-24)26(32)19-37-29(35)22-9-13-23(14-10-22)31-27(33)17-25(28(31)34)30(2)18-20-7-5-4-6-8-20/h4-16,25H,3,17-19H2,1-2H3.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 500.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23100081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).