5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile

C22H23NO — CID 11313156

IUPAC5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile
SMILESCCCCCCCc1ccc(-c2ccc3oc(C#N)cc3c2)cc1
InChIInChI=1S/C22H23NO/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-13-22-20(14-19)15-21(16-23)24-22/h8-15H,2-7H2,1H3
InChIKeyRTLHSZFXNKMJPX-UHFFFAOYSA-N
MW317.43 g/mol
LogP6.48
Rot. Bonds7

About 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile

5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile (PubChem CID 11313156) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile
PubChem CID11313156
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile
SMILESCCCCCCCc1ccc(-c2ccc3oc(C#N)cc3c2)cc1
InChIInChI=1S/C22H23NO/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-13-22-20(14-19)15-21(16-23)24-22/h8-15H,2-7H2,1H3
InChIKeyRTLHSZFXNKMJPX-UHFFFAOYSA-N
XLogP6.48
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile?
The IUPAC name of 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile (CID 11313156) is 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile is CCCCCCCc1ccc(-c2ccc3oc(C#N)cc3c2)cc1.
What is the InChIKey of 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile?
The InChIKey is RTLHSZFXNKMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-13-22-20(14-19)15-21(16-23)24-22/h8-15H,2-7H2,1H3.
What are the key properties of 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile?
5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile has a molecular weight of 317.43 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptylphenyl)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 11313156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).