7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile

C23H28FNO2 — CID 10714157

IUPAC7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C23H28FNO2/c1-4-17-14-20(18-8-10-19(24)11-9-18)21(26)15-22(17)27-13-7-5-6-12-23(2,3)16-25/h8-11,14-15,26H,4-7,12-13H2,1-3H3
InChIKeyZONHNXGPKHJDNS-UHFFFAOYSA-N
MW369.48 g/mol
LogP6.25
Rot. Bonds9

About 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile

7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile (PubChem CID 10714157) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile.

Molecular Properties

Compound Name7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile
PubChem CID10714157
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C23H28FNO2/c1-4-17-14-20(18-8-10-19(24)11-9-18)21(26)15-22(17)27-13-7-5-6-12-23(2,3)16-25/h8-11,14-15,26H,4-7,12-13H2,1-3H3
InChIKeyZONHNXGPKHJDNS-UHFFFAOYSA-N
XLogP6.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
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 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile?
The IUPAC name of 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile (CID 10714157) is 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile.
What is the SMILES notation for 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile?
The canonical SMILES for 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)C#N.
What is the InChIKey of 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile?
The InChIKey is ZONHNXGPKHJDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-4-17-14-20(18-8-10-19(24)11-9-18)21(26)15-22(17)27-13-7-5-6-12-23(2,3)16-25/h8-11,14-15,26H,4-7,12-13H2,1-3H3.
What are the key properties of 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile?
7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile has a molecular weight of 369.48 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]-2,2-dimethylheptanenitrile is sourced from PubChem (CID 10714157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).