[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C23H24N2O8 — CID 27703682

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O8/c1-30-17-10-16(11-18(31-2)22(17)32-3)24-19(26)13-33-23(29)15-6-4-14(5-7-15)12-25-20(27)8-9-21(25)28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyOWBGVXIAQCHDOU-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.16
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 27703682) has the molecular formula C23H24N2O8 and a molecular weight of 456.45 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID27703682
Molecular FormulaC23H24N2O8
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O8/c1-30-17-10-16(11-18(31-2)22(17)32-3)24-19(26)13-33-23(29)15-6-4-14(5-7-15)12-25-20(27)8-9-21(25)28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyOWBGVXIAQCHDOU-UHFFFAOYSA-N
XLogP2.16
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703647
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694483
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888043
methyl 4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]benzoate
CID 2495618
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 27703682) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is COc1cc(NC(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is OWBGVXIAQCHDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O8/c1-30-17-10-16(11-18(31-2)22(17)32-3)24-19(26)13-33-23(29)15-6-4-14(5-7-15)12-25-20(27)8-9-21(25)28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 456.45 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 27703682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).