2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione

C18H17NO4 — CID 16520878

IUPAC2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione
SMILESCCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-2-22-13-7-9-14(10-8-13)23-12-11-19-17(20)15-5-3-4-6-16(15)18(19)21/h3-10H,2,11-12H2,1H3
InChIKeyKTVFDWJAQIGERU-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione

2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione (PubChem CID 16520878) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione
PubChem CID16520878
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione
SMILESCCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-2-22-13-7-9-14(10-8-13)23-12-11-19-17(20)15-5-3-4-6-16(15)18(19)21/h3-10H,2,11-12H2,1H3
InChIKeyKTVFDWJAQIGERU-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione (CID 16520878) is 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione is CCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is KTVFDWJAQIGERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-22-13-7-9-14(10-8-13)23-12-11-19-17(20)15-5-3-4-6-16(15)18(19)21/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione?
2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 16520878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).