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

C17H15NO3 — CID 973136

IUPAC2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione
SMILESCc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H15NO3/c1-12-5-4-6-13(11-12)21-10-9-18-16(19)14-7-2-3-8-15(14)17(18)20/h2-8,11H,9-10H2,1H3
InChIKeyBAANELNOXXKQHM-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.67
Rot. Bonds4

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

2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione (PubChem CID 973136) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione
PubChem CID973136
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione
SMILESCc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H15NO3/c1-12-5-4-6-13(11-12)21-10-9-18-16(19)14-7-2-3-8-15(14)17(18)20/h2-8,11H,9-10H2,1H3
InChIKeyBAANELNOXXKQHM-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methylphenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione (CID 973136) is 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione is Cc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is BAANELNOXXKQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-5-4-6-13(11-12)21-10-9-18-16(19)14-7-2-3-8-15(14)17(18)20/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione?
2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 973136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).