2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate

C18H15NO5 — CID 4682406

IUPAC2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCCOc1ccccc1
InChIInChI=1S/C18H15NO5/c20-16(24-11-10-23-13-6-2-1-3-7-13)12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-9H,10-12H2
InChIKeyHJILCVRYHCLWFG-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.90
Rot. Bonds6

About 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate

2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 4682406) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID4682406
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCCOc1ccccc1
InChIInChI=1S/C18H15NO5/c20-16(24-11-10-23-13-6-2-1-3-7-13)12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-9H,10-12H2
InChIKeyHJILCVRYHCLWFG-UHFFFAOYSA-N
XLogP1.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.90
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'}

Analyze 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethoxy)acetamide
CID 110294678
2-(2,6-dichlorophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951334
2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 159573784
2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane
CID 54247570
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
2-phenoxyethyl 2-aminoacetate
CID 61302270
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7604294
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one
CID 54250117

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 4682406) is 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HJILCVRYHCLWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-16(24-11-10-23-13-6-2-1-3-7-13)12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-9H,10-12H2.
What are the key properties of 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 325.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 4682406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).