(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate

C18H15NO4 — CID 7373205

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C18H15NO4/c1-11-7-8-13(12(2)9-11)18(22)23-10-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-9H,10H2,1-2H3
InChIKeyUUAXGHWTVWNVSI-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.71
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate

(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate (PubChem CID 7373205) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
PubChem CID7373205
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C18H15NO4/c1-11-7-8-13(12(2)9-11)18(22)23-10-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-9H,10H2,1-2H3
InChIKeyUUAXGHWTVWNVSI-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.71
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
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
CID 16596143
(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
CID 3380450
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
CID 4215357
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
CID 7517850

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate (CID 7373205) is (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate?
The InChIKey is UUAXGHWTVWNVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-7-8-13(12(2)9-11)18(22)23-10-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-9H,10H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate?
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate has a molecular weight of 309.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 7373205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).