6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate

C25H31NO3 — CID 58939408

IUPAC6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H31NO3/c1-4-25(2,3)24(27)29-18-8-6-5-7-17-28-23-15-13-22(14-16-23)21-11-9-20(19-26)10-12-21/h9-16H,4-8,17-18H2,1-3H3
InChIKeyMDEWRXQVAUBZLG-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.14
Rot. Bonds11

About 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate

6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate (PubChem CID 58939408) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
PubChem CID58939408
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H31NO3/c1-4-25(2,3)24(27)29-18-8-6-5-7-17-28-23-15-13-22(14-16-23)21-11-9-20(19-26)10-12-21/h9-16H,4-8,17-18H2,1-3H3
InChIKeyMDEWRXQVAUBZLG-UHFFFAOYSA-N
XLogP6.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate
CID 54566931
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate
CID 143300366

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate?
The IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate (CID 58939408) is 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate?
The InChIKey is MDEWRXQVAUBZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-4-25(2,3)24(27)29-18-8-6-5-7-17-28-23-15-13-22(14-16-23)21-11-9-20(19-26)10-12-21/h9-16H,4-8,17-18H2,1-3H3.
What are the key properties of 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate?
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate has a molecular weight of 393.53 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58939408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).