3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione

C18H21NO3 — CID 167439091

IUPAC3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
SMILESCc1cccc(C2=CC(=O)N(CC3CCOCC3)C2=O)c1C
InChIInChI=1S/C18H21NO3/c1-12-4-3-5-15(13(12)2)16-10-17(20)19(18(16)21)11-14-6-8-22-9-7-14/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyHCAPDQZSDMDFEP-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.48
Rot. Bonds3

About 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione

3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 167439091) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
PubChem CID167439091
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
SMILESCc1cccc(C2=CC(=O)N(CC3CCOCC3)C2=O)c1C
InChIInChI=1S/C18H21NO3/c1-12-4-3-5-15(13(12)2)16-10-17(20)19(18(16)21)11-14-6-8-22-9-7-14/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyHCAPDQZSDMDFEP-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.48
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 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione (CID 167439091) is 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione is Cc1cccc(C2=CC(=O)N(CC3CCOCC3)C2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is HCAPDQZSDMDFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-4-3-5-15(13(12)2)16-10-17(20)19(18(16)21)11-14-6-8-22-9-7-14/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 299.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 167439091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).