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

C30H34FNO2 — CID 11798175

IUPAC7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C30H34FNO2/c1-4-24-19-27(25-13-15-26(31)16-14-25)29(34-21-23-11-7-5-8-12-23)20-28(24)33-18-10-6-9-17-30(2,3)22-32/h5,7-8,11-16,19-20H,4,6,9-10,17-18,21H2,1-3H3
InChIKeyQQZIWWCNILIRDY-UHFFFAOYSA-N
MW459.61 g/mol
LogP8.12
Rot. Bonds12

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

7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile (PubChem CID 11798175) has the molecular formula C30H34FNO2 and a molecular weight of 459.61 g/mol. Its IUPAC name is 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile.

Molecular Properties

Compound Name7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
PubChem CID11798175
Molecular FormulaC30H34FNO2
Molecular Weight459.61 g/mol
Exact Mass459.26
IUPAC Name7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C30H34FNO2/c1-4-24-19-27(25-13-15-26(31)16-14-25)29(34-21-23-11-7-5-8-12-23)20-28(24)33-18-10-6-9-17-30(2,3)22-32/h5,7-8,11-16,19-20H,4,6,9-10,17-18,21H2,1-3H3
InChIKeyQQZIWWCNILIRDY-UHFFFAOYSA-N
XLogP8.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 58.12
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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Related Compounds

2-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11715659
2-Methoxy-4-(p-tolyloxy)benzonitrile
CID 44565150
2-amino-4-(2-ethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 78738037
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 134136619
Butanenitrile, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
CID 118935
Benzonitrile, 5d
CID 70702039
(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile
CID 127040154
(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile
CID 127040155
2,6-Bis(phenylmethoxy)benzonitrile
CID 3023483
Benzonitrile, 5c
CID 70702038
1-Methoxy-3-[4-(4-methoxyphenyl)phenoxy]benzene
CID 71450077
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 134137612

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
The IUPAC name of 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile (CID 11798175) is 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile.
What is the SMILES notation for 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
The canonical SMILES for 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N.
What is the InChIKey of 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
The InChIKey is QQZIWWCNILIRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO2/c1-4-24-19-27(25-13-15-26(31)16-14-25)29(34-21-23-11-7-5-8-12-23)20-28(24)33-18-10-6-9-17-30(2,3)22-32/h5,7-8,11-16,19-20H,4,6,9-10,17-18,21H2,1-3H3.
What are the key properties of 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile has a molecular weight of 459.61 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile is sourced from PubChem (CID 11798175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).