(3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H16Cl2N2O4 — CID 51522828

About (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51522828) has the molecular formula C23H16Cl2N2O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51522828
• Molecular Formula: C23H16Cl2N2O4
• Molecular Weight: 455.30 g/mol
• Exact Mass: 454.05
• IUPAC Name: (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(O)c2)C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H16Cl2N2O4/c24-17-10-9-15(12-18(17)25)26-22(29)19-20(13-5-4-8-16(28)11-13)27(31-21(19)23(26)30)14-6-2-1-3-7-14/h1-12,19-21,28H/t19-,20+,21-/m1/s1
• InChIKey: LTZLHLVQLXADCU-QHAWAJNXSA-N
• XLogP: 4.75
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.30
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
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 (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51522828) is (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(O)c2)C(=O)N1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is LTZLHLVQLXADCU-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4/c24-17-10-9-15(12-18(17)25)26-22(29)19-20(13-5-4-8-16(28)11-13)27(31-21(19)23(26)30)14-6-2-1-3-7-14/h1-12,19-21,28H/t19-,20+,21-/m1/s1.

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

(3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 455.30 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51522828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).