5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C20H19NO4 — CID 2935441

IUPAC5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C20H19NO4/c1-13-4-6-14(7-5-13)25-15-8-9-17-18(11-15)20(23)21(19(17)22)12-16-3-2-10-24-16/h4-9,11,16H,2-3,10,12H2,1H3
InChIKeyMGMCLSRQWGSZBY-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.56
Rot. Bonds4

About 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 2935441) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID2935441
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C20H19NO4/c1-13-4-6-14(7-5-13)25-15-8-9-17-18(11-15)20(23)21(19(17)22)12-16-3-2-10-24-16/h4-9,11,16H,2-3,10,12H2,1H3
InChIKeyMGMCLSRQWGSZBY-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.56
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 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 2935441) is 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is MGMCLSRQWGSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-4-6-14(7-5-13)25-15-8-9-17-18(11-15)20(23)21(19(17)22)12-16-3-2-10-24-16/h4-9,11,16H,2-3,10,12H2,1H3.
What are the key properties of 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 2935441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).