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

C25H21ClN2O4 — CID 23994093

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

2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23994093) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 23994093
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cccc(N2C(=O)C3ON(c4ccc(Cl)cc4)C(c4ccc(C)cc4)C3C2=O)c1
• InChI: InChI=1S/C25H21ClN2O4/c1-15-6-8-16(9-7-15)22-21-23(32-28(22)18-12-10-17(26)11-13-18)25(30)27(24(21)29)19-4-3-5-20(14-19)31-2/h3-14,21-23H,1-2H3
• InChIKey: BRALNYGSKIFBFJ-UHFFFAOYSA-N
• XLogP: 4.71
• 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	448.91
LogP ≤ 5	4.71
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 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 23994093) is 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)C3ON(c4ccc(Cl)cc4)C(c4ccc(C)cc4)C3C2=O)c1.

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

The InChIKey is BRALNYGSKIFBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-6-8-16(9-7-15)22-21-23(32-28(22)18-12-10-17(26)11-13-18)25(30)27(24(21)29)19-4-3-5-20(14-19)31-2/h3-14,21-23H,1-2H3.

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

2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 448.91 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23994093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).