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

C21H22N2O3 — CID 3732318

IUPAC5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC1C2C(=O)N(c3cccc(C)c3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-8-17-18-19(26-23(17)15-10-5-4-6-11-15)21(25)22(20(18)24)16-12-7-9-14(2)13-16/h4-7,9-13,17-19H,3,8H2,1-2H3
InChIKeyFKHMQZHODLLQGM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.47
Rot. Bonds4

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

5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3732318) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3732318
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC1C2C(=O)N(c3cccc(C)c3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-8-17-18-19(26-23(17)15-10-5-4-6-11-15)21(25)22(20(18)24)16-12-7-9-14(2)13-16/h4-7,9-13,17-19H,3,8H2,1-2H3
InChIKeyFKHMQZHODLLQGM-UHFFFAOYSA-N
XLogP3.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.47
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-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3732318) is 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCC1C2C(=O)N(c3cccc(C)c3)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FKHMQZHODLLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-8-17-18-19(26-23(17)15-10-5-4-6-11-15)21(25)22(20(18)24)16-12-7-9-14(2)13-16/h4-7,9-13,17-19H,3,8H2,1-2H3.
What are the key properties of 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 350.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3732318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).