(3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H20Cl2N2O5 — CID 51492062

About (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51492062) has the molecular formula C25H20Cl2N2O5 and a molecular weight of 499.35 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51492062
• Molecular Formula: C25H20Cl2N2O5
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.07
• IUPAC Name: (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C25H20Cl2N2O5/c1-32-18-10-11-19(20(13-18)33-2)22-21-23(34-29(22)16-8-6-14(26)7-9-16)25(31)28(24(21)30)17-5-3-4-15(27)12-17/h3-13,21-23H,1-2H3/t21-,22-,23-/m0/s1
• InChIKey: YCKZIYVRIPZFNG-VABKMULXSA-N
• XLogP: 5.06
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51492062) is (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)c(OC)c1.

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

The InChIKey is YCKZIYVRIPZFNG-VABKMULXSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5/c1-32-18-10-11-19(20(13-18)33-2)22-21-23(34-29(22)16-8-6-14(26)7-9-16)25(31)28(24(21)30)17-5-3-4-15(27)12-17/h3-13,21-23H,1-2H3/t21-,22-,23-/m0/s1.

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

(3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 499.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51492062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).