2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate

C25H21NO6 — CID 4537323

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C25H21NO6/c27-23-19-10-4-5-11-20(19)24(28)26(23)14-15-32-25(29)21-12-6-7-13-22(21)31-17-16-30-18-8-2-1-3-9-18/h1-13H,14-17H2
InChIKeyWQIQQVCANMPYEH-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.60
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate (PubChem CID 4537323) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
PubChem CID4537323
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C25H21NO6/c27-23-19-10-4-5-11-20(19)24(28)26(23)14-15-32-25(29)21-12-6-7-13-22(21)31-17-16-30-18-8-2-1-3-9-18/h1-13H,14-17H2
InChIKeyWQIQQVCANMPYEH-UHFFFAOYSA-N
XLogP3.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.60
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-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630
(1,3-dioxoisoindol-2-yl)methyl 2-(phenoxymethyl)benzoate
CID 16520775
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2440290
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
CID 33226222
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548047

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate (CID 4537323) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate?
The InChIKey is WQIQQVCANMPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c27-23-19-10-4-5-11-20(19)24(28)26(23)14-15-32-25(29)21-12-6-7-13-22(21)31-17-16-30-18-8-2-1-3-9-18/h1-13H,14-17H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate has a molecular weight of 431.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 4537323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).