7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile

C31H34F3NO2 — CID 10529679

IUPAC7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C31H34F3NO2/c1-4-24-19-27(25-14-11-15-26(18-25)31(32,33)34)29(37-21-23-12-7-5-8-13-23)20-28(24)36-17-10-6-9-16-30(2,3)22-35/h5,7-8,11-15,18-20H,4,6,9-10,16-17,21H2,1-3H3
InChIKeyKCVVJEFDTTUYCK-UHFFFAOYSA-N
MW509.61 g/mol
LogP9.00
Rot. Bonds12

About 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile

7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile (PubChem CID 10529679) has the molecular formula C31H34F3NO2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile.

Molecular Properties

Compound Name7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
PubChem CID10529679
Molecular FormulaC31H34F3NO2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C31H34F3NO2/c1-4-24-19-27(25-14-11-15-26(18-25)31(32,33)34)29(37-21-23-12-7-5-8-13-23)20-28(24)36-17-10-6-9-16-30(2,3)22-35/h5,7-8,11-15,18-20H,4,6,9-10,16-17,21H2,1-3H3
InChIKeyKCVVJEFDTTUYCK-UHFFFAOYSA-N
XLogP9.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 59.00
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-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
2'',6''-Dimethoxy-3-trifluoromethyl-biphenyl-4-carbonitrile
CID 44434100
(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
1-Methoxy-3-[4-(4-methoxyphenyl)phenoxy]benzene
CID 71450077
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 134137612
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile
CID 134139010
(Z)-2-(3,5-dimethoxyphenyl)-3-(2-propoxyphenyl)prop-2-enenitrile
CID 134154221
(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 134155688
2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile
CID 59544151

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile?
The IUPAC name of 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile (CID 10529679) is 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile.
What is the SMILES notation for 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile?
The canonical SMILES for 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile is CCc1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N.
What is the InChIKey of 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile?
The InChIKey is KCVVJEFDTTUYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO2/c1-4-24-19-27(25-14-11-15-26(18-25)31(32,33)34)29(37-21-23-12-7-5-8-13-23)20-28(24)36-17-10-6-9-16-30(2,3)22-35/h5,7-8,11-15,18-20H,4,6,9-10,16-17,21H2,1-3H3.
What are the key properties of 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile?
7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile has a molecular weight of 509.61 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile is sourced from PubChem (CID 10529679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).