2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate

C24H16BrN2O5- — CID 6587922

IUPAC2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
SMILESO=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C24H17BrN2O5/c25-14-10-12-15(13-11-14)26-22(28)19-20(17-8-4-5-9-18(17)24(30)31)27(32-21(19)23(26)29)16-6-2-1-3-7-16/h1-13,19-21H,(H,30,31)/p-1/t19-,20+,21+/m0/s1
InChIKeyQPELFQUWYHBPOB-PWRODBHTSA-M
MW492.31 g/mol
LogP2.86
Rot. Bonds4

About 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate

2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (PubChem CID 6587922) has the molecular formula C24H16BrN2O5- and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.

Molecular Properties

Compound Name2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
PubChem CID6587922
Molecular FormulaC24H16BrN2O5-
Molecular Weight492.31 g/mol
Exact Mass491.02
IUPAC Name2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
SMILESO=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C24H17BrN2O5/c25-14-10-12-15(13-11-14)26-22(28)19-20(17-8-4-5-9-18(17)24(30)31)27(32-21(19)23(26)29)16-6-2-1-3-7-16/h1-13,19-21H,(H,30,31)/p-1/t19-,20+,21+/m0/s1
InChIKeyQPELFQUWYHBPOB-PWRODBHTSA-M
XLogP2.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
CID 98359950
2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
CID 51528462
(3S,3aS,6aR)-5-(4-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577805
(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 41066945
(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42100365
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
2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
CID 98360865
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525441
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51523632
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3S,3aS,6aS)-3-(4-bromophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40871258

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
The IUPAC name of 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (CID 6587922) is 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.
What is the SMILES notation for 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
The canonical SMILES for 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1.
What is the InChIKey of 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
The InChIKey is QPELFQUWYHBPOB-PWRODBHTSA-M. The full InChI is InChI=1S/C24H17BrN2O5/c25-14-10-12-15(13-11-14)26-22(28)19-20(17-8-4-5-9-18(17)24(30)31)27(32-21(19)23(26)29)16-6-2-1-3-7-16/h1-13,19-21H,(H,30,31)/p-1/t19-,20+,21+/m0/s1.
What are the key properties of 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate?
2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate has a molecular weight of 492.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is sourced from PubChem (CID 6587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).