methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate

C22H21NO6 — CID 2259939

IUPACmethyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIInChI=1S/C22H21NO6/c1-3-4-5-12-29-22(27)14-6-9-16(10-7-14)23-19(24)17-11-8-15(21(26)28-2)13-18(17)20(23)25/h6-11,13H,3-5,12H2,1-2H3
InChIKeyGHSYWPBMDZEXHE-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.62
Rot. Bonds7

About methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate

methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate (PubChem CID 2259939) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
PubChem CID2259939
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namemethyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIInChI=1S/C22H21NO6/c1-3-4-5-12-29-22(27)14-6-9-16(10-7-14)23-19(24)17-11-8-15(21(26)28-2)13-18(17)20(23)25/h6-11,13H,3-5,12H2,1-2H3
InChIKeyGHSYWPBMDZEXHE-UHFFFAOYSA-N
XLogP3.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate (CID 2259939) is methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate is CCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1.
What is the InChIKey of methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
The InChIKey is GHSYWPBMDZEXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-4-5-12-29-22(27)14-6-9-16(10-7-14)23-19(24)17-11-8-15(21(26)28-2)13-18(17)20(23)25/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 2259939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).