[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C20H18N2O7 — CID 2554664

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C20H18N2O7/c1-27-15-8-7-12(9-16(15)28-2)21-17(23)11-29-18(24)10-22-19(25)13-5-3-4-6-14(13)20(22)26/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyOCPGAUXRGGFHPW-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.48
Rot. Bonds7

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2554664) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2554664
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C20H18N2O7/c1-27-15-8-7-12(9-16(15)28-2)21-17(23)11-29-18(24)10-22-19(25)13-5-3-4-6-14(13)20(22)26/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyOCPGAUXRGGFHPW-UHFFFAOYSA-N
XLogP1.48
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554588
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2336998
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691431
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951282
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983402
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42976069
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728004
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486373
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625312

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2554664) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is OCPGAUXRGGFHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-27-15-8-7-12(9-16(15)28-2)21-17(23)11-29-18(24)10-22-19(25)13-5-3-4-6-14(13)20(22)26/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 398.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2554664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).