2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H25NO6 — CID 4675484

IUPAC2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(OCCOC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1
InChIInChI=1S/C27H25NO6/c1-4-32-20-8-10-21(11-9-20)33-13-14-34-27(31)19-7-12-22-23(16-19)26(30)28(25(22)29)24-15-17(2)5-6-18(24)3/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyGJDVRYUAFGMKOO-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.74
Rot. Bonds8

About 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4675484) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4675484
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(OCCOC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1
InChIInChI=1S/C27H25NO6/c1-4-32-20-8-10-21(11-9-20)33-13-14-34-27(31)19-7-12-22-23(16-19)26(30)28(25(22)29)24-15-17(2)5-6-18(24)3/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyGJDVRYUAFGMKOO-UHFFFAOYSA-N
XLogP4.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8765853
[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-(2,5-dimethylphenyl)-N-[(3-ethoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55784326
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4563912
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4675484) is 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(OCCOC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GJDVRYUAFGMKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-4-32-20-8-10-21(11-9-20)33-13-14-34-27(31)19-7-12-22-23(16-19)26(30)28(25(22)29)24-15-17(2)5-6-18(24)3/h5-12,15-16H,4,13-14H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4675484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).