methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate

C19H15NO6 — CID 155806369

IUPACmethyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIInChI=1S/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3
InChIKeyKNGXJTQDUFTJJO-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate

methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 155806369) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID155806369
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Namemethyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIInChI=1S/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3
InChIKeyKNGXJTQDUFTJJO-UHFFFAOYSA-N
XLogP2.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 155806369) is methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1.
What is the InChIKey of methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KNGXJTQDUFTJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3.
What are the key properties of methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 155806369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).