[4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

C30H21ClN2O5 — CID 6586675

About [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

[4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 6586675) has the molecular formula C30H21ClN2O5 and a molecular weight of 524.96 g/mol. Its IUPAC name is [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 6586675
• Molecular Formula: C30H21ClN2O5
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.11
• IUPAC Name: [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• SMILES: O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C30H21ClN2O5/c31-23-13-7-8-14-24(23)32-28(34)25-26(33(38-27(25)29(32)35)21-11-5-2-6-12-21)19-15-17-22(18-16-19)37-30(36)20-9-3-1-4-10-20/h1-18,25-27H/t25-,26-,27-/m0/s1
• InChIKey: JPHYZFCYTPLGCN-QKDODKLFSA-N
• XLogP: 5.61
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The IUPAC name of [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 6586675) is [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

What is the SMILES notation for [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The canonical SMILES for [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The InChIKey is JPHYZFCYTPLGCN-QKDODKLFSA-N. The full InChI is InChI=1S/C30H21ClN2O5/c31-23-13-7-8-14-24(23)32-28(34)25-26(33(38-27(25)29(32)35)21-11-5-2-6-12-21)19-15-17-22(18-16-19)37-30(36)20-9-3-1-4-10-20/h1-18,25-27H/t25-,26-,27-/m0/s1.

What are the key properties of [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

[4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate has a molecular weight of 524.96 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aS,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 6586675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).