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

C22H23N3O5 — CID 57331373

IUPAC5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CC(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIInChI=1S/C22H23N3O5/c26-21(14-17-3-6-20-18(13-17)15-30-22(20)27)24-11-9-23(10-12-24)8-7-16-1-4-19(5-2-16)25(28)29/h1-6,13H,7-12,14-15H2
InChIKeyOYNPHFRQUFYXCN-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.19
Rot. Bonds6

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

5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 57331373) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID57331373
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CC(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIInChI=1S/C22H23N3O5/c26-21(14-17-3-6-20-18(13-17)15-30-22(20)27)24-11-9-23(10-12-24)8-7-16-1-4-19(5-2-16)25(28)29/h1-6,13H,7-12,14-15H2
InChIKeyOYNPHFRQUFYXCN-UHFFFAOYSA-N
XLogP2.19
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.19
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]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 57331373) is 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CC(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21.
What is the InChIKey of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is OYNPHFRQUFYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-21(14-17-3-6-20-18(13-17)15-30-22(20)27)24-11-9-23(10-12-24)8-7-16-1-4-19(5-2-16)25(28)29/h1-6,13H,7-12,14-15H2.
What are the key properties of 5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 409.44 g/mol, XLogP of 2.19, 6 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]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57331373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).