(3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H18BrClN2O4 — CID 98360542

IUPAC(3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C24H18BrClN2O4/c1-31-19-12-7-14(25)13-18(19)21-20-22(32-28(21)17-5-3-2-4-6-17)24(30)27(23(20)29)16-10-8-15(26)9-11-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
InChIKeyOATLEPQUFIVYPC-YPAWHYETSA-N
MW513.78 g/mol
LogP5.16
Rot. Bonds4

About (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360542) has the molecular formula C24H18BrClN2O4 and a molecular weight of 513.78 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98360542
Molecular FormulaC24H18BrClN2O4
Molecular Weight513.78 g/mol
Exact Mass512.01
IUPAC Name(3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C24H18BrClN2O4/c1-31-19-12-7-14(25)13-18(19)21-20-22(32-28(21)17-5-3-2-4-6-17)24(30)27(23(20)29)16-10-8-15(26)9-11-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
InChIKeyOATLEPQUFIVYPC-YPAWHYETSA-N
XLogP5.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51574974
5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5131459
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352191
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352188
(3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98178173
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27803248
(3R,3aS,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98168486
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560
(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360745
(3S,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406
(3S,3aS,6aS)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7182392
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360542) is (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1.
What is the InChIKey of (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OATLEPQUFIVYPC-YPAWHYETSA-N. The full InChI is InChI=1S/C24H18BrClN2O4/c1-31-19-12-7-14(25)13-18(19)21-20-22(32-28(21)17-5-3-2-4-6-17)24(30)27(23(20)29)16-10-8-15(26)9-11-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 513.78 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).