(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

C24H18BrClN2O4 — CID 2014858

About (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

(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 (PubChem CID 2014858) has the molecular formula C24H18BrClN2O4 and a molecular weight of 513.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 2014858
• Molecular Formula: C24H18BrClN2O4
• Molecular Weight: 513.78 g/mol
• Exact Mass: 512.01
• IUPAC Name: (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
• SMILES: Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C1=O
• InChI: InChI=1S/C24H18BrClN2O4/c1-13-17(26)8-5-9-18(13)27-23(30)20-21(16-12-14(25)10-11-19(16)29)28(32-22(20)24(27)31)15-6-3-2-4-7-15/h2-12,20-22,29H,1H3/t20-,21-,22+/m0/s1
• InChIKey: SWMUVSSUYHLGER-FDFHNCONSA-N
• XLogP: 5.17
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.78
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C1=O.

What is the InChIKey of (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?

The InChIKey is SWMUVSSUYHLGER-FDFHNCONSA-N. The full InChI is InChI=1S/C24H18BrClN2O4/c1-13-17(26)8-5-9-18(13)27-23(30)20-21(16-12-14(25)10-11-19(16)29)28(32-22(20)24(27)31)15-6-3-2-4-7-15/h2-12,20-22,29H,1H3/t20-,21-,22+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 513.78 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 2014858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).