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

C30H21ClN2O5 — CID 2013409

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

[4-[(3S,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 2013409) has the molecular formula C30H21ClN2O5 and a molecular weight of 524.96 g/mol. Its IUPAC name is [4-[(3S,3aR,6aS)-5-(3-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-[(3S,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 2013409
• Molecular Formula: C30H21ClN2O5
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.11
• IUPAC Name: [4-[(3S,3aR,6aS)-5-(3-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(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C30H21ClN2O5/c31-21-10-7-13-23(18-21)32-28(34)25-26(33(38-27(25)29(32)35)22-11-5-2-6-12-22)19-14-16-24(17-15-19)37-30(36)20-8-3-1-4-9-20/h1-18,25-27H/t25-,26-,27+/m1/s1
• InChIKey: FGYBWTFVCYLGRF-PFBJBMPXSA-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-[(3S,3aR,6aS)-5-(3-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-[(3S,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 2013409) is [4-[(3S,3aR,6aS)-5-(3-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-[(3S,3aR,6aS)-5-(3-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-[(3S,3aR,6aS)-5-(3-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(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is FGYBWTFVCYLGRF-PFBJBMPXSA-N. The full InChI is InChI=1S/C30H21ClN2O5/c31-21-10-7-13-23(18-21)32-28(34)25-26(33(38-27(25)29(32)35)22-11-5-2-6-12-22)19-14-16-24(17-15-19)37-30(36)20-8-3-1-4-9-20/h1-18,25-27H/t25-,26-,27+/m1/s1.

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

[4-[(3S,3aR,6aS)-5-(3-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-[(3S,3aR,6aS)-5-(3-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 2013409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).