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

C23H17ClN2O5 — CID 51528535

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

(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528535) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528535
• Molecular Formula: C23H17ClN2O5
• Molecular Weight: 436.85 g/mol
• Exact Mass: 436.08
• IUPAC Name: (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C23H17ClN2O5/c24-14-5-4-8-16(12-14)25-22(29)19-20(13-9-10-17(27)18(28)11-13)26(31-21(19)23(25)30)15-6-2-1-3-7-15/h1-12,19-21,27-28H/t19-,20-,21-/m1/s1
• InChIKey: QHXZPCUSIUFKAP-NJDAHSKKSA-N
• XLogP: 3.80
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.85
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528535) is (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is QHXZPCUSIUFKAP-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-14-5-4-8-16(12-14)25-22(29)19-20(13-9-10-17(27)18(28)11-13)26(31-21(19)23(25)30)15-6-2-1-3-7-15/h1-12,19-21,27-28H/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 436.85 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).