[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C23H22N2O7 — CID 2685394

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O
InChIInChI=1S/C23H22N2O7/c1-4-9-25-21(27)16-7-6-15(11-17(16)22(25)28)23(29)32-13-20(26)24-12-14-5-8-18(30-2)19(10-14)31-3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,24,26)
InChIKeySBGWTOKKKBMBPP-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.96
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2685394) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2685394
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O
InChIInChI=1S/C23H22N2O7/c1-4-9-25-21(27)16-7-6-15(11-17(16)22(25)28)23(29)32-13-20(26)24-12-14-5-8-18(30-2)19(10-14)31-3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,24,26)
InChIKeySBGWTOKKKBMBPP-UHFFFAOYSA-N
XLogP1.96
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.96
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)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359871
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686987
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738579
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2685394) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is SBGWTOKKKBMBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-9-25-21(27)16-7-6-15(11-17(16)22(25)28)23(29)32-13-20(26)24-12-14-5-8-18(30-2)19(10-14)31-3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,24,26).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2685394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).