(3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H20Cl2N2O4 — CID 27805166

About (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27805166) has the molecular formula C28H20Cl2N2O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 27805166
• Molecular Formula: C28H20Cl2N2O4
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.08
• IUPAC Name: (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H20Cl2N2O4/c29-18-11-12-21(30)20(15-18)22-13-14-23(35-22)25-24-26(36-32(25)19-9-5-2-6-10-19)28(34)31(27(24)33)16-17-7-3-1-4-8-17/h1-15,24-26H,16H2/t24-,25-,26+/m0/s1
• InChIKey: RDUKZWGBUMJSCS-KKUQBAQOSA-N
• XLogP: 6.30
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	6.30
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 (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27805166) is (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-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)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccccc1.

What is the InChIKey of (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is RDUKZWGBUMJSCS-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4/c29-18-11-12-21(30)20(15-18)22-13-14-23(35-22)25-24-26(36-32(25)19-9-5-2-6-10-19)28(34)31(27(24)33)16-17-7-3-1-4-8-17/h1-15,24-26H,16H2/t24-,25-,26+/m0/s1.

What are the key properties of (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 519.38 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aR)-5-benzyl-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).