methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C21H19NO6 — CID 1117033

IUPACmethyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(C)C)cc1)C2=O
InChIInChI=1S/C21H19NO6/c1-12(2)11-28-21(26)13-4-7-15(8-5-13)22-18(23)16-9-6-14(20(25)27-3)10-17(16)19(22)24/h4-10,12H,11H2,1-3H3
InChIKeyJFBLZAQMLQNGBF-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1117033) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID1117033
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(C)C)cc1)C2=O
InChIInChI=1S/C21H19NO6/c1-12(2)11-28-21(26)13-4-7-15(8-5-13)22-18(23)16-9-6-14(20(25)27-3)10-17(16)19(22)24/h4-10,12H,11H2,1-3H3
InChIKeyJFBLZAQMLQNGBF-UHFFFAOYSA-N
XLogP3.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.09
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-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 1117033) is methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(C)C)cc1)C2=O.
What is the InChIKey of methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JFBLZAQMLQNGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12(2)11-28-21(26)13-4-7-15(8-5-13)22-18(23)16-9-6-14(20(25)27-3)10-17(16)19(22)24/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1117033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).