(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H19BrN2O4 — CID 98420091

IUPAC(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCOc1ccc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C21H19BrN2O4/c1-2-3-12-27-16-10-8-15(9-11-16)24-20(25)17-18(23-28-19(17)21(24)26)13-4-6-14(22)7-5-13/h4-11,17,19H,2-3,12H2,1H3/t17-,19-/m0/s1
InChIKeyJMUHLGHJSMADLW-HKUYNNGSSA-N
MW443.30 g/mol
LogP3.92
Rot. Bonds6

About (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98420091) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98420091
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCOc1ccc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C21H19BrN2O4/c1-2-3-12-27-16-10-8-15(9-11-16)24-20(25)17-18(23-28-19(17)21(24)26)13-4-6-14(22)7-5-13/h4-11,17,19H,2-3,12H2,1H3/t17-,19-/m0/s1
InChIKeyJMUHLGHJSMADLW-HKUYNNGSSA-N
XLogP3.92
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821
(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11909255
(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4971627
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7602863
(3aR,6aS)-3-(4-bromophenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7403490
5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 12065498
(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7714770
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aS,6aS)-5-(4-methoxyphenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198424
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707902

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98420091) is (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JMUHLGHJSMADLW-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-2-3-12-27-16-10-8-15(9-11-16)24-20(25)17-18(23-28-19(17)21(24)26)13-4-6-14(22)7-5-13/h4-11,17,19H,2-3,12H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 443.30 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-bromophenyl)-5-(4-butoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98420091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).