methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate

C20H18N2O7 — CID 1301297

IUPACmethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O7/c1-27-15-8-13(20(26)29-3)14(9-16(15)28-2)21-17(23)10-22-18(24)11-6-4-5-7-12(11)19(22)25/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyQZMYCTFGXQAUDS-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate (PubChem CID 1301297) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
PubChem CID1301297
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O7/c1-27-15-8-13(20(26)29-3)14(9-16(15)28-2)21-17(23)10-22-18(24)11-6-4-5-7-12(11)19(22)25/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyQZMYCTFGXQAUDS-UHFFFAOYSA-N
XLogP1.73
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.73
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

N-(2-amino-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867086
2-(1,3-dioxoisoindol-2-yl)-N-(5-fluoro-2-methoxyphenyl)acetamide
CID 110776571
methyl 2-[[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4,5-dimethoxybenzoate
CID 16549652
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7166886
N-(2-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110777932
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
N-(2-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 973448
methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
CID 113201934
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
methyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
CID 7917770
N-(2-amino-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867092
methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
CID 2104071

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate (CID 1301297) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is QZMYCTFGXQAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-27-15-8-13(20(26)29-3)14(9-16(15)28-2)21-17(23)10-22-18(24)11-6-4-5-7-12(11)19(22)25/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 398.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 1301297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).