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

C25H19N3O7 — CID 70682486

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

4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (PubChem CID 70682486) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
• PubChem CID: 70682486
• Molecular Formula: C25H19N3O7
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.12
• IUPAC Name: 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
• SMILES: Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C25H19N3O7/c1-14-2-8-18(9-3-14)27-21(15-4-12-19(13-5-15)28(33)34)20-22(35-27)24(30)26(23(20)29)17-10-6-16(7-11-17)25(31)32/h2-13,20-22H,1H3,(H,31,32)/t20-,21-,22+/m0/s1
• InChIKey: LJRHRQJKHBSLBJ-FDFHNCONSA-N
• XLogP: 3.65
• TPSA: 130.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (CID 70682486) is 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

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

The canonical SMILES for 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is LJRHRQJKHBSLBJ-FDFHNCONSA-N. The full InChI is InChI=1S/C25H19N3O7/c1-14-2-8-18(9-3-14)27-21(15-4-12-19(13-5-15)28(33)34)20-22(35-27)24(30)26(23(20)29)17-10-6-16(7-11-17)25(31)32/h2-13,20-22H,1H3,(H,31,32)/t20-,21-,22+/m0/s1.

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

4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid has a molecular weight of 473.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,3aS,6aR)-2-(4-methylphenyl)-3-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is sourced from PubChem (CID 70682486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).