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

C22H19NO7 — CID 7738579

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(OC)cc3OC)cc2C1=O
InChIInChI=1S/C22H19NO7/c1-4-9-23-20(25)15-7-5-13(10-17(15)21(23)26)22(27)30-12-18(24)16-8-6-14(28-2)11-19(16)29-3/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyWGQYVBUJUINMKA-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.53
Rot. Bonds8

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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7738579) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7738579
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(OC)cc3OC)cc2C1=O
InChIInChI=1S/C22H19NO7/c1-4-9-23-20(25)15-7-5-13(10-17(15)21(23)26)22(27)30-12-18(24)16-8-6-14(28-2)11-19(16)29-3/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyWGQYVBUJUINMKA-UHFFFAOYSA-N
XLogP2.53
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
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-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2685394
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7738579) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(OC)cc3OC)cc2C1=O.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is WGQYVBUJUINMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7/c1-4-9-23-20(25)15-7-5-13(10-17(15)21(23)26)22(27)30-12-18(24)16-8-6-14(28-2)11-19(16)29-3/h4-8,10-11H,1,9,12H2,2-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7738579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).