2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate

C22H23NO4 — CID 7235473

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(C)c1C
InChIInChI=1S/C22H23NO4/c1-12-13(2)15(4)19(16(5)14(12)3)22(26)27-11-10-23-20(24)17-8-6-7-9-18(17)21(23)25/h6-9H,10-11H2,1-5H3
InChIKeyJYUZPEJGBLCZQZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.68
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate (PubChem CID 7235473) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
PubChem CID7235473
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(C)c1C
InChIInChI=1S/C22H23NO4/c1-12-13(2)15(4)19(16(5)14(12)3)22(26)27-11-10-23-20(24)17-8-6-7-9-18(17)21(23)25/h6-9H,10-11H2,1-5H3
InChIKeyJYUZPEJGBLCZQZ-UHFFFAOYSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.68
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-methylbenzoate
CID 2604663
2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2691155
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33271142
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 1H-pyrrole-2-carboxylate
CID 8543795
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2440290
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate (CID 7235473) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate is Cc1c(C)c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(C)c1C.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is JYUZPEJGBLCZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-12-13(2)15(4)19(16(5)14(12)3)22(26)27-11-10-23-20(24)17-8-6-7-9-18(17)21(23)25/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 365.43 g/mol, XLogP of 3.68, 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 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 7235473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).