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

C31H37NO2 — CID 10671469

IUPAC7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2ccc(C)cc2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C31H37NO2/c1-5-26-20-28(27-16-14-24(2)15-17-27)30(34-22-25-12-8-6-9-13-25)21-29(26)33-19-11-7-10-18-31(3,4)23-32/h6,8-9,12-17,20-21H,5,7,10-11,18-19,22H2,1-4H3
InChIKeyHTBZCKHKMIHAOO-UHFFFAOYSA-N
MW455.64 g/mol
LogP8.29
Rot. Bonds12

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

7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile (PubChem CID 10671469) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile.

Molecular Properties

Compound Name7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
PubChem CID10671469
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
SMILESCCc1cc(-c2ccc(C)cc2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N
InChIInChI=1S/C31H37NO2/c1-5-26-20-28(27-16-14-24(2)15-17-27)30(34-22-25-12-8-6-9-13-25)21-29(26)33-19-11-7-10-18-31(3,4)23-32/h6,8-9,12-17,20-21H,5,7,10-11,18-19,22H2,1-4H3
InChIKeyHTBZCKHKMIHAOO-UHFFFAOYSA-N
XLogP8.29
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 58.29
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

7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
CID 10529679
3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium
CID 19375856
5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
CID 10840451
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
CID 15747301
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
CID 18754183
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
The IUPAC name of 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile (CID 10671469) is 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile.
What is the SMILES notation for 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
The canonical SMILES for 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile is CCc1cc(-c2ccc(C)cc2)c(OCc2ccccc2)cc1OCCCCCC(C)(C)C#N.
What is the InChIKey of 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
The InChIKey is HTBZCKHKMIHAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-5-26-20-28(27-16-14-24(2)15-17-27)30(34-22-25-12-8-6-9-13-25)21-29(26)33-19-11-7-10-18-31(3,4)23-32/h6,8-9,12-17,20-21H,5,7,10-11,18-19,22H2,1-4H3.
What are the key properties of 7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile?
7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile has a molecular weight of 455.64 g/mol, XLogP of 8.29, 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-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile is sourced from PubChem (CID 10671469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).