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

C24H19ClN2O3 — CID 7494074

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

(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7494074) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7494074
• Molecular Formula: C24H19ClN2O3
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.11
• IUPAC Name: (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C1=O
• InChI: InChI=1S/C24H19ClN2O3/c1-15-18(25)13-8-14-19(15)26-23(28)20-21(16-9-4-2-5-10-16)27(30-22(20)24(26)29)17-11-6-3-7-12-17/h2-14,20-22H,1H3/t20-,21+,22+/m0/s1
• InChIKey: TXMYRMUHOJDGJQ-BHDDXSALSA-N
• XLogP: 4.70
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7494074) is (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C1=O.

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

The InChIKey is TXMYRMUHOJDGJQ-BHDDXSALSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-15-18(25)13-8-14-19(15)26-23(28)20-21(16-9-4-2-5-10-16)27(30-22(20)24(26)29)17-11-6-3-7-12-17/h2-14,20-22H,1H3/t20-,21+,22+/m0/s1.

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

(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 418.88 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7494074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).