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

C22H24N2O3 — CID 3818816

IUPAC3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-3-4-10-18-19-20(27-24(18)17-8-6-5-7-9-17)22(26)23(21(19)25)16-13-11-15(2)12-14-16/h5-9,11-14,18-20H,3-4,10H2,1-2H3
InChIKeyTYGWXDDSOQBXNU-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.86
Rot. Bonds5

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

3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3818816) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3818816
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-3-4-10-18-19-20(27-24(18)17-8-6-5-7-9-17)22(26)23(21(19)25)16-13-11-15(2)12-14-16/h5-9,11-14,18-20H,3-4,10H2,1-2H3
InChIKeyTYGWXDDSOQBXNU-UHFFFAOYSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.86
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 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3818816) is 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is TYGWXDDSOQBXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-4-10-18-19-20(27-24(18)17-8-6-5-7-9-17)22(26)23(21(19)25)16-13-11-15(2)12-14-16/h5-9,11-14,18-20H,3-4,10H2,1-2H3.
What are the key properties of 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 364.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3818816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).