[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C29H32N2O6 — CID 23100496

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCC4=CCCCC4)C3=O)cc2)cc1
InChIInChI=1S/C29H32N2O6/c1-2-36-24-14-10-21(11-15-24)26(32)19-37-29(35)22-8-12-23(13-9-22)31-27(33)18-25(28(31)34)30-17-16-20-6-4-3-5-7-20/h6,8-15,25,30H,2-5,7,16-19H2,1H3
InChIKeyPVZKCRXGWDSIMC-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.24
Rot. Bonds11

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23100496) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23100496
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCC4=CCCCC4)C3=O)cc2)cc1
InChIInChI=1S/C29H32N2O6/c1-2-36-24-14-10-21(11-15-24)26(32)19-37-29(35)22-8-12-23(13-9-22)31-27(33)18-25(28(31)34)30-17-16-20-6-4-3-5-7-20/h6,8-15,25,30H,2-5,7,16-19H2,1H3
InChIKeyPVZKCRXGWDSIMC-UHFFFAOYSA-N
XLogP4.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167497
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101424
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100081
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100487
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097797
[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22775595
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23094998
methyl 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 2872639

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23100496) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCC4=CCCCC4)C3=O)cc2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PVZKCRXGWDSIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-2-36-24-14-10-21(11-15-24)26(32)19-37-29(35)22-8-12-23(13-9-22)31-27(33)18-25(28(31)34)30-17-16-20-6-4-3-5-7-20/h6,8-15,25,30H,2-5,7,16-19H2,1H3.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 504.58 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23100496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).