2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate

C18H15NO4 — CID 2681967

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-12-5-4-6-13(11-12)18(22)23-10-9-19-16(20)14-7-2-3-8-15(14)17(19)21/h2-8,11H,9-10H2,1H3
InChIKeyXGBHAMRMVFYPBB-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.45
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate (PubChem CID 2681967) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate
PubChem CID2681967
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-12-5-4-6-13(11-12)18(22)23-10-9-19-16(20)14-7-2-3-8-15(14)17(19)21/h2-8,11H,9-10H2,1H3
InChIKeyXGBHAMRMVFYPBB-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate (CID 2681967) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate is Cc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate?
The InChIKey is XGBHAMRMVFYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12-5-4-6-13(11-12)18(22)23-10-9-19-16(20)14-7-2-3-8-15(14)17(19)21/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate has a molecular weight of 309.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methylbenzoate is sourced from PubChem (CID 2681967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).