(3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H18ClN3O5 — CID 124770556

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

(3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124770556) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124770556
• Molecular Formula: C24H18ClN3O5
• Molecular Weight: 463.88 g/mol
• Exact Mass: 463.09
• IUPAC Name: (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C24H18ClN3O5/c1-14-7-9-15(10-8-14)26-23(29)20-21(18-13-17(28(31)32)11-12-19(18)25)27(33-22(20)24(26)30)16-5-3-2-4-6-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
• InChIKey: XFPFRSWGFYOUEZ-YPAWHYETSA-N
• XLogP: 4.61
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124770556) is (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1.

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

The InChIKey is XFPFRSWGFYOUEZ-YPAWHYETSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-14-7-9-15(10-8-14)26-23(29)20-21(18-13-17(28(31)32)11-12-19(18)25)27(33-22(20)24(26)30)16-5-3-2-4-6-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1.

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

(3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 463.88 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124770556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).