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

C24H18ClFN2O4 — CID 11918404

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

(3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11918404) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 11918404
• Molecular Formula: C24H18ClFN2O4
• Molecular Weight: 452.87 g/mol
• Exact Mass: 452.09
• IUPAC Name: (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C24H18ClFN2O4/c1-31-19-12-10-17(11-13-19)27-23(29)20-21(14-2-6-16(26)7-3-14)28(32-22(20)24(27)30)18-8-4-15(25)5-9-18/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1
• InChIKey: FRWUBWTWOBDLHQ-VSKRKVRLSA-N
• XLogP: 4.54
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.87
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11918404) is (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)C2=O)cc1.

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

The InChIKey is FRWUBWTWOBDLHQ-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-19-12-10-17(11-13-19)27-23(29)20-21(14-2-6-16(26)7-3-14)28(32-22(20)24(27)30)18-8-4-15(25)5-9-18/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1.

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

(3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 452.87 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).