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

C24H18BrClN2O5 — CID 98359120

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

(3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98359120) has the molecular formula C24H18BrClN2O5 and a molecular weight of 529.77 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98359120
• Molecular Formula: C24H18BrClN2O5
• Molecular Weight: 529.77 g/mol
• Exact Mass: 528.01
• IUPAC Name: (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C24H18BrClN2O5/c1-32-19-12-13(2-11-18(19)29)21-20-22(33-28(21)17-9-5-15(26)6-10-17)24(31)27(23(20)30)16-7-3-14(25)4-8-16/h2-12,20-22,29H,1H3/t20-,21-,22-/m1/s1
• InChIKey: CTCQFSBMMNVBBQ-YPAWHYETSA-N
• XLogP: 4.87
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.77
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98359120) is (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O.

What is the InChIKey of (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is CTCQFSBMMNVBBQ-YPAWHYETSA-N. The full InChI is InChI=1S/C24H18BrClN2O5/c1-32-19-12-13(2-11-18(19)29)21-20-22(33-28(21)17-9-5-15(26)6-10-17)24(31)27(23(20)30)16-7-3-14(25)4-8-16/h2-12,20-22,29H,1H3/t20-,21-,22-/m1/s1.

What are the key properties of (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 529.77 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-bromophenyl)-2-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98359120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).