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

C19H17BrN2O4 — CID 23854004

IUPAC3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)C2ON(c3ccccc3)C(c3cc(Br)ccc3O)C2C1=O
InChIInChI=1S/C19H17BrN2O4/c1-2-21-18(24)15-16(13-10-11(20)8-9-14(13)23)22(26-17(15)19(21)25)12-6-4-3-5-7-12/h3-10,15-17,23H,2H2,1H3
InChIKeySSYZHPKOYJCQKE-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.02
Rot. Bonds3

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

3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23854004) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID23854004
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)C2ON(c3ccccc3)C(c3cc(Br)ccc3O)C2C1=O
InChIInChI=1S/C19H17BrN2O4/c1-2-21-18(24)15-16(13-10-11(20)8-9-14(13)23)22(26-17(15)19(21)25)12-6-4-3-5-7-12/h3-10,15-17,23H,2H2,1H3
InChIKeySSYZHPKOYJCQKE-UHFFFAOYSA-N
XLogP3.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5004397
3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23967456
(3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896835
(3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98355264
(3R,3aS,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(3-chloro-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2014858
(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344020
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344017
(3R,3aR,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707273
(3S,3aS,6aS)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913727
5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3798396
(3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352525
(3S,3aR,6aS)-5-ethyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1323980

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 23854004) is 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN1C(=O)C2ON(c3ccccc3)C(c3cc(Br)ccc3O)C2C1=O.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is SSYZHPKOYJCQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-2-21-18(24)15-16(13-10-11(20)8-9-14(13)23)22(26-17(15)19(21)25)12-6-4-3-5-7-12/h3-10,15-17,23H,2H2,1H3.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 417.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).