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

C18H15NO4 — CID 2604663

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-12-6-2-3-7-13(12)18(22)23-11-10-19-16(20)14-8-4-5-9-15(14)17(19)21/h2-9H,10-11H2,1H3
InChIKeyJIKFEYWFDKVZNP-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.45
Rot. Bonds4

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

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate (PubChem CID 2604663) 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 2-methylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
PubChem CID2604663
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-12-6-2-3-7-13(12)18(22)23-11-10-19-16(20)14-8-4-5-9-15(14)17(19)21/h2-9H,10-11H2,1H3
InChIKeyJIKFEYWFDKVZNP-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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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2440290
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33271142
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
propyl 2-methylbenzoate
CID 23432654
2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate
CID 46640718

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate (CID 2604663) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate?
The InChIKey is JIKFEYWFDKVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12-6-2-3-7-13(12)18(22)23-11-10-19-16(20)14-8-4-5-9-15(14)17(19)21/h2-9H,10-11H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-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 2-methylbenzoate is sourced from PubChem (CID 2604663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).