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

C20H22N2O4 — CID 2918622

IUPAC5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O
InChIInChI=1S/C20H22N2O4/c1-3-4-11-21-19(23)16-17(15-10-7-12-25-15)22(26-18(16)20(21)24)14-9-6-5-8-13(14)2/h5-10,12,16-18H,3-4,11H2,1-2H3
InChIKeyNSBQCEKMNRULSR-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.23
Rot. Bonds5

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

5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2918622) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2918622
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O
InChIInChI=1S/C20H22N2O4/c1-3-4-11-21-19(23)16-17(15-10-7-12-25-15)22(26-18(16)20(21)24)14-9-6-5-8-13(14)2/h5-10,12,16-18H,3-4,11H2,1-2H3
InChIKeyNSBQCEKMNRULSR-UHFFFAOYSA-N
XLogP3.23
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

1-Ethyl-3-furan-2-yl-4,6-dioxo-5-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 650263
(11S,12R,16S)-14-(2,4-dimethylphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 664220
(11S,12R,16S)-11-(furan-2-carbonyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 664517
5-(4-ethylphenyl)-3-(furan-2-yl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
CID 664881
5-Benzyl-3-furan-2-yl-2-phenyl-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione
CID 2867438
3-(furan-2-yl)-2-(p-tolyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
CID 2948282
Ethyl 1-(furan-2-yl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217505
3-Furan-2-yl-1-methyl-4,6-dioxo-5-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 3217545
ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 3277741
3-Furan-2-yl-4,6-dioxo-1-propyl-5-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 646729
1-Ethyl-3-furan-2-yl-4,6-dioxo-5-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648188
1-Ethyl-3-furan-2-yl-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 655786

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2918622) is 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O.
What is the InChIKey of 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NSBQCEKMNRULSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-4-11-21-19(23)16-17(15-10-7-12-25-15)22(26-18(16)20(21)24)14-9-6-5-8-13(14)2/h5-10,12,16-18H,3-4,11H2,1-2H3.
What are the key properties of 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 354.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2918622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).