[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C25H21N3O5 — CID 46107292

About [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 46107292) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 46107292
• Molecular Formula: C25H21N3O5
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.15
• IUPAC Name: [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
• SMILES: COc1cccc(-c2ccc3oc(C4CCCN4C(=O)c4ccc([N+](=O)[O-])cc4)nc3c2)c1
• InChI: InChI=1S/C25H21N3O5/c1-32-20-5-2-4-17(14-20)18-9-12-23-21(15-18)26-24(33-23)22-6-3-13-27(22)25(29)16-7-10-19(11-8-16)28(30)31/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3
• InChIKey: YEHNYXWGBYXYMR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 98.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 46107292) is [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is COc1cccc(-c2ccc3oc(C4CCCN4C(=O)c4ccc([N+](=O)[O-])cc4)nc3c2)c1.

What is the InChIKey of [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is YEHNYXWGBYXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-32-20-5-2-4-17(14-20)18-9-12-23-21(15-18)26-24(33-23)22-6-3-13-27(22)25(29)16-7-10-19(11-8-16)28(30)31/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3.

What are the key properties of [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 443.46 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 46107292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).