methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate

C17H15NO4 — CID 45484168

IUPACmethyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate
SMILESCCCc1cc2c(C(=O)OC)cccc2c2c1C(=O)NC2=O
InChIInChI=1S/C17H15NO4/c1-3-5-9-8-12-10(6-4-7-11(12)17(21)22-2)14-13(9)15(19)18-16(14)20/h4,6-8H,3,5H2,1-2H3,(H,18,19,20)
InChIKeyJYWFXNUKONWGDB-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.46
Rot. Bonds3

About methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate

methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate (PubChem CID 45484168) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate
PubChem CID45484168
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate
SMILESCCCc1cc2c(C(=O)OC)cccc2c2c1C(=O)NC2=O
InChIInChI=1S/C17H15NO4/c1-3-5-9-8-12-10(6-4-7-11(12)17(21)22-2)14-13(9)15(19)18-16(14)20/h4,6-8H,3,5H2,1-2H3,(H,18,19,20)
InChIKeyJYWFXNUKONWGDB-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate?
The IUPAC name of methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate (CID 45484168) is methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate is CCCc1cc2c(C(=O)OC)cccc2c2c1C(=O)NC2=O.
What is the InChIKey of methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate?
The InChIKey is JYWFXNUKONWGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-3-5-9-8-12-10(6-4-7-11(12)17(21)22-2)14-13(9)15(19)18-16(14)20/h4,6-8H,3,5H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate?
methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-4-propylbenzo[e]isoindole-6-carboxylate is sourced from PubChem (CID 45484168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).