5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C22H25N3O4 — CID 67517411

IUPAC5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIInChI=1S/C22H25N3O4/c26-22-21-6-3-18(15-19(21)16-29-22)8-10-24-13-11-23(12-14-24)9-7-17-1-4-20(5-2-17)25(27)28/h1-6,15H,7-14,16H2
InChIKeyLJCOFEDAMMEFHX-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.67
Rot. Bonds7

About 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 67517411) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID67517411
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIInChI=1S/C22H25N3O4/c26-22-21-6-3-18(15-19(21)16-29-22)8-10-24-13-11-23(12-14-24)9-7-17-1-4-20(5-2-17)25(27)28/h1-6,15H,7-14,16H2
InChIKeyLJCOFEDAMMEFHX-UHFFFAOYSA-N
XLogP2.67
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 67517411) is 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CCN3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21.
What is the InChIKey of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is LJCOFEDAMMEFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-22-21-6-3-18(15-19(21)16-29-22)8-10-24-13-11-23(12-14-24)9-7-17-1-4-20(5-2-17)25(27)28/h1-6,15H,7-14,16H2.
What are the key properties of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 395.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 67517411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).