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

C21H22N2O3 — CID 4316713

IUPAC3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-2-3-14-17-18-19(26-23(17)16-12-8-5-9-13-16)21(25)22(20(18)24)15-10-6-4-7-11-15/h4-13,17-19H,2-3,14H2,1H3
InChIKeyPRSOMMYGWKCUOK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.56
Rot. Bonds5

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

3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4316713) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4316713
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-2-3-14-17-18-19(26-23(17)16-12-8-5-9-13-16)21(25)22(20(18)24)15-10-6-4-7-11-15/h4-13,17-19H,2-3,14H2,1H3
InChIKeyPRSOMMYGWKCUOK-UHFFFAOYSA-N
XLogP3.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
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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Related Compounds

CID 3732318
CID 3732318
CID 3818816
CID 3818816
CID 5146959
CID 5146959
CID 3118788
CID 3118788
CID 267147
CID 267147
CID 2876424
CID 2876424
CID 4354712
CID 4354712
CID 3827652
CID 3827652
CID 2729466
CID 2729466
CID 2858395
CID 2858395
CID 16195165
CID 16195165
CID 16195217
CID 16195217

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4316713) is 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PRSOMMYGWKCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-3-14-17-18-19(26-23(17)16-12-8-5-9-13-16)21(25)22(20(18)24)15-10-6-4-7-11-15/h4-13,17-19H,2-3,14H2,1H3.
What are the key properties of 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-butyl-2,5-diphenyl-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 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4316713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).