[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C23H22N2O8 — CID 16510628

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2C1=O
InChIInChI=1S/C23H22N2O8/c1-5-8-25-21(27)15-7-6-13(9-16(15)22(25)28)23(29)33-12-19(26)24-14-10-17(30-2)20(32-4)18(11-14)31-3/h5-7,9-11H,1,8,12H2,2-4H3,(H,24,26)
InChIKeyNCDNUJXANUCDCL-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.29
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510628) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510628
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2C1=O
InChIInChI=1S/C23H22N2O8/c1-5-8-25-21(27)15-7-6-13(9-16(15)22(25)28)23(29)33-12-19(26)24-14-10-17(30-2)20(32-4)18(11-14)31-3/h5-7,9-11H,1,8,12H2,2-4H3,(H,24,26)
InChIKeyNCDNUJXANUCDCL-UHFFFAOYSA-N
XLogP2.29
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2685394
[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510733
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738647
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738579
[2-oxo-2-(2-phenylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510641

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510628) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is NCDNUJXANUCDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8/c1-5-8-25-21(27)15-7-6-13(9-16(15)22(25)28)23(29)33-12-19(26)24-14-10-17(30-2)20(32-4)18(11-14)31-3/h5-7,9-11H,1,8,12H2,2-4H3,(H,24,26).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 2.29, 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] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).