5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H26N2O3 — CID 23791913

IUPAC5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccc(C)cc3)C2C1=O
InChIInChI=1S/C23H26N2O3/c1-4-5-14-24-22(26)19-20(17-12-10-15(2)11-13-17)25(28-21(19)23(24)27)18-9-7-6-8-16(18)3/h6-13,19-21H,4-5,14H2,1-3H3
InChIKeyUUPWWMICAYVPHP-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.95
Rot. Bonds5

About 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23791913) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID23791913
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccc(C)cc3)C2C1=O
InChIInChI=1S/C23H26N2O3/c1-4-5-14-24-22(26)19-20(17-12-10-15(2)11-13-17)25(28-21(19)23(24)27)18-9-7-6-8-16(18)3/h6-13,19-21H,4-5,14H2,1-3H3
InChIKeyUUPWWMICAYVPHP-UHFFFAOYSA-N
XLogP3.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.95
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-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 23791913) is 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccc(C)cc3)C2C1=O.
What is the InChIKey of 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is UUPWWMICAYVPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-5-14-24-22(26)19-20(17-12-10-15(2)11-13-17)25(28-21(19)23(24)27)18-9-7-6-8-16(18)3/h6-13,19-21H,4-5,14H2,1-3H3.
What are the key properties of 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 378.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-methylphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23791913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).