1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine

C27H35ClN2O — CID 23454738

IUPAC1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine
SMILESCCCCCCCCCN1CCN(c2c(-c3ccc(Cl)cc3)oc3ccccc23)CC1
InChIInChI=1S/C27H35ClN2O/c1-2-3-4-5-6-7-10-17-29-18-20-30(21-19-29)26-24-11-8-9-12-25(24)31-27(26)22-13-15-23(28)16-14-22/h8-9,11-16H,2-7,10,17-21H2,1H3
InChIKeyFSHLWSZHITXKJJ-UHFFFAOYSA-N
MW439.04 g/mol
LogP7.63
Rot. Bonds10

About 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine

1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine (PubChem CID 23454738) has the molecular formula C27H35ClN2O and a molecular weight of 439.04 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine
PubChem CID23454738
Molecular FormulaC27H35ClN2O
Molecular Weight439.04 g/mol
Exact Mass438.24
IUPAC Name1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine
SMILESCCCCCCCCCN1CCN(c2c(-c3ccc(Cl)cc3)oc3ccccc23)CC1
InChIInChI=1S/C27H35ClN2O/c1-2-3-4-5-6-7-10-17-29-18-20-30(21-19-29)26-24-11-8-9-12-25(24)31-27(26)22-13-15-23(28)16-14-22/h8-9,11-16H,2-7,10,17-21H2,1H3
InChIKeyFSHLWSZHITXKJJ-UHFFFAOYSA-N
XLogP7.63
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine (CID 23454738) is 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine is CCCCCCCCCN1CCN(c2c(-c3ccc(Cl)cc3)oc3ccccc23)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine?
The InChIKey is FSHLWSZHITXKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O/c1-2-3-4-5-6-7-10-17-29-18-20-30(21-19-29)26-24-11-8-9-12-25(24)31-27(26)22-13-15-23(28)16-14-22/h8-9,11-16H,2-7,10,17-21H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine?
1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine has a molecular weight of 439.04 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1-benzofuran-3-yl]-4-nonylpiperazine is sourced from PubChem (CID 23454738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).