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

C24H19ClN2O4 — CID 5131459

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

5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5131459) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 5131459
• Molecular Formula: C24H19ClN2O4
• Molecular Weight: 434.88 g/mol
• Exact Mass: 434.10
• IUPAC Name: 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccccc1C1C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1ccccc1
• InChI: InChI=1S/C24H19ClN2O4/c1-30-19-10-6-5-9-18(19)21-20-22(31-27(21)17-7-3-2-4-8-17)24(29)26(23(20)28)16-13-11-15(25)12-14-16/h2-14,20-22H,1H3
• InChIKey: HKVSAYZUUFBPRN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.88
LogP ≤ 5	4.40
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 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5131459) is 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1C1C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1ccccc1.

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

The InChIKey is HKVSAYZUUFBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4/c1-30-19-10-6-5-9-18(19)21-20-22(31-27(21)17-7-3-2-4-8-17)24(29)26(23(20)28)16-13-11-15(25)12-14-16/h2-14,20-22H,1H3.

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

5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 434.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5131459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).