ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C27H23N3O7 — CID 23848160

About ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 23848160) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 23848160
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: CCOC(=O)c1ccccc1N1C(=O)C2ON(c3ccccc3C)C(c3cccc([N+](=O)[O-])c3)C2C1=O
• InChI: InChI=1S/C27H23N3O7/c1-3-36-27(33)19-12-5-7-14-21(19)28-25(31)22-23(17-10-8-11-18(15-17)30(34)35)29(37-24(22)26(28)32)20-13-6-4-9-16(20)2/h4-15,22-24H,3H2,1-2H3
• InChIKey: YANMUVULKHMBBP-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.13
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 23848160) is ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

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

The canonical SMILES for ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccccc1N1C(=O)C2ON(c3ccccc3C)C(c3cccc([N+](=O)[O-])c3)C2C1=O.

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

The InChIKey is YANMUVULKHMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-3-36-27(33)19-12-5-7-14-21(19)28-25(31)22-23(17-10-8-11-18(15-17)30(34)35)29(37-24(22)26(28)32)20-13-6-4-9-16(20)2/h4-15,22-24H,3H2,1-2H3.

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

ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 501.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2-methylphenyl)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 23848160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).