2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

C23H21N3O5 — CID 1147903

IUPAC2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H21N3O5/c27-22(16-31-21-10-7-17-3-1-2-4-19(17)15-21)24-11-13-25(14-12-24)23(28)18-5-8-20(9-6-18)26(29)30/h1-10,15H,11-14,16H2
InChIKeyQKYJONNSQNVXAD-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.11
Rot. Bonds5

About 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 1147903) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
PubChem CID1147903
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H21N3O5/c27-22(16-31-21-10-7-17-3-1-2-4-19(17)15-21)24-11-13-25(14-12-24)23(28)18-5-8-20(9-6-18)26(29)30/h1-10,15H,11-14,16H2
InChIKeyQKYJONNSQNVXAD-UHFFFAOYSA-N
XLogP3.11
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (CID 1147903) is 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is QKYJONNSQNVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c27-22(16-31-21-10-7-17-3-1-2-4-19(17)15-21)24-11-13-25(14-12-24)23(28)18-5-8-20(9-6-18)26(29)30/h1-10,15H,11-14,16H2.
What are the key properties of 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 419.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yloxy-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1147903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).