2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H21NO5 — CID 7270492

IUPAC2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCCOc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C25H21NO5/c1-16-8-9-17(2)22(14-16)26-23(27)20-11-10-18(15-21(20)24(26)28)25(29)31-13-12-30-19-6-4-3-5-7-19/h3-11,14-15H,12-13H2,1-2H3
InChIKeyUIFUKOIJIBPUMD-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.34
Rot. Bonds6

About 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7270492) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7270492
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCCOc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C25H21NO5/c1-16-8-9-17(2)22(14-16)26-23(27)20-11-10-18(15-21(20)24(26)28)25(29)31-13-12-30-19-6-4-3-5-7-19/h3-11,14-15H,12-13H2,1-2H3
InChIKeyUIFUKOIJIBPUMD-UHFFFAOYSA-N
XLogP4.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4675484
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8765853
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2634273
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29405222
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7270492) is 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCCOc4ccccc4)cc3C2=O)c1.
What is the InChIKey of 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UIFUKOIJIBPUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-16-8-9-17(2)22(14-16)26-23(27)20-11-10-18(15-21(20)24(26)28)25(29)31-13-12-30-19-6-4-3-5-7-19/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7270492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).