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

C34H23N3O7 — CID 98382158

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

[4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 98382158) has the molecular formula C34H23N3O7 and a molecular weight of 585.57 g/mol. Its IUPAC name is [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 98382158
• Molecular Formula: C34H23N3O7
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.15
• IUPAC Name: [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-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(c4cccc5ccccc45)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
• InChI: InChI=1S/C34H23N3O7/c38-32-29-30(22-16-18-26(19-17-22)43-34(40)23-9-2-1-3-10-23)36(24-12-7-13-25(20-24)37(41)42)44-31(29)33(39)35(32)28-15-6-11-21-8-4-5-14-27(21)28/h1-20,29-31H/t29-,30+,31+/m1/s1
• InChIKey: BWYFQTHFDLOHJB-AYQJTBPPSA-N
• XLogP: 6.02
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 98382158) is [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

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

The canonical SMILES for [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-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(c4cccc5ccccc45)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1.

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

The InChIKey is BWYFQTHFDLOHJB-AYQJTBPPSA-N. The full InChI is InChI=1S/C34H23N3O7/c38-32-29-30(22-16-18-26(19-17-22)43-34(40)23-9-2-1-3-10-23)36(24-12-7-13-25(20-24)37(41)42)44-31(29)33(39)35(32)28-15-6-11-21-8-4-5-14-27(21)28/h1-20,29-31H/t29-,30+,31+/m1/s1.

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

[4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate has a molecular weight of 585.57 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aR,6aS)-5-naphthalen-1-yl-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 98382158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).