[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate

C26H31NO2 — CID 19800743

IUPAC[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
SMILESCCCCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(CC)C3)cc2)cc1
InChIInChI=1S/C26H31NO2/c1-3-5-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29-25(28)26(19-27)17-6-8-20(4-2)18-26/h9-16,20H,3-8,17-18H2,1-2H3
InChIKeyNJZNCVHFKIXTKN-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.71
Rot. Bonds7

About [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate

[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate (PubChem CID 19800743) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
PubChem CID19800743
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
SMILESCCCCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(CC)C3)cc2)cc1
InChIInChI=1S/C26H31NO2/c1-3-5-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29-25(28)26(19-27)17-6-8-20(4-2)18-26/h9-16,20H,3-8,17-18H2,1-2H3
InChIKeyNJZNCVHFKIXTKN-UHFFFAOYSA-N
XLogP6.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
CID 19800777
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
CID 70406932
(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate
CID 18611693
(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
CID 18611694
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 70356122
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70446920

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate (CID 19800743) is [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate is CCCCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(CC)C3)cc2)cc1.
What is the InChIKey of [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate?
The InChIKey is NJZNCVHFKIXTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-5-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29-25(28)26(19-27)17-6-8-20(4-2)18-26/h9-16,20H,3-8,17-18H2,1-2H3.
What are the key properties of [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate?
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 19800743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).