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

C23H24N2O7 — CID 34651691

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIInChI=1S/C23H24N2O7/c1-2-30-18-6-8-19(9-7-18)31-13-12-24-20(26)15-32-23(29)16-4-3-5-17(14-16)25-21(27)10-11-22(25)28/h3-9,14H,2,10-13,15H2,1H3,(H,24,26)
InChIKeyBHXYEYNQSVYEDT-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.09
Rot. Bonds10

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

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 34651691) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID34651691
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIInChI=1S/C23H24N2O7/c1-2-30-18-6-8-19(9-7-18)31-13-12-24-20(26)15-32-23(29)16-4-3-5-17(14-16)25-21(27)10-11-22(25)28/h3-9,14H,2,10-13,15H2,1H3,(H,24,26)
InChIKeyBHXYEYNQSVYEDT-UHFFFAOYSA-N
XLogP2.09
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204699
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728487
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204437
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808618
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204692

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 34651691) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CCOc1ccc(OCCNC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BHXYEYNQSVYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-2-30-18-6-8-19(9-7-18)31-13-12-24-20(26)15-32-23(29)16-4-3-5-17(14-16)25-21(27)10-11-22(25)28/h3-9,14H,2,10-13,15H2,1H3,(H,24,26).
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 440.45 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 34651691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).