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

C28H20Cl2N2O4 — CID 100885034

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

(3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100885034) has the molecular formula C28H20Cl2N2O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100885034
• Molecular Formula: C28H20Cl2N2O4
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.08
• IUPAC Name: (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(-c5cc(Cl)ccc5Cl)o4)N(c4ccccc4)O[C@H]3C2=O)c1
• InChI: InChI=1S/C28H20Cl2N2O4/c1-16-6-5-9-19(14-16)31-27(33)24-25(32(36-26(24)28(31)34)18-7-3-2-4-8-18)23-13-12-22(35-23)20-15-17(29)10-11-21(20)30/h2-15,24-26H,1H3/t24-,25+,26+/m0/s1
• InChIKey: VCKRTHALUFDKKU-JIMJEQGWSA-N
• XLogP: 6.61
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	6.61
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,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100885034) is (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(-c5cc(Cl)ccc5Cl)o4)N(c4ccccc4)O[C@H]3C2=O)c1.

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

The InChIKey is VCKRTHALUFDKKU-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4/c1-16-6-5-9-19(14-16)31-27(33)24-25(32(36-26(24)28(31)34)18-7-3-2-4-8-18)23-13-12-22(35-23)20-15-17(29)10-11-21(20)30/h2-15,24-26H,1H3/t24-,25+,26+/m0/s1.

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

(3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-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 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100885034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).