[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate

C24H26ClNO2 — CID 19800777

IUPAC[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
SMILESCCCCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(Cl)C3)cc2)cc1
InChIInChI=1S/C24H26ClNO2/c1-2-3-5-18-7-9-19(10-8-18)20-11-13-22(14-12-20)28-23(27)24(17-26)15-4-6-21(25)16-24/h7-14,21H,2-6,15-16H2,1H3
InChIKeyNCTGWIQHEISHQW-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.29
Rot. Bonds6

About [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate

[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate (PubChem CID 19800777) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
PubChem CID19800777
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
SMILESCCCCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(Cl)C3)cc2)cc1
InChIInChI=1S/C24H26ClNO2/c1-2-3-5-18-7-9-19(10-8-18)20-11-13-22(14-12-20)28-23(27)24(17-26)15-4-6-21(25)16-24/h7-14,21H,2-6,15-16H2,1H3
InChIKeyNCTGWIQHEISHQW-UHFFFAOYSA-N
XLogP6.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
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
3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70446920
(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
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-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 70356122
methyl 1-(4-butylphenoxy)cyclopentane-1-carboxylate
CID 143039549

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate (CID 19800777) is [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate is CCCCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(Cl)C3)cc2)cc1.
What is the InChIKey of [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate?
The InChIKey is NCTGWIQHEISHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-2-3-5-18-7-9-19(10-8-18)20-11-13-22(14-12-20)28-23(27)24(17-26)15-4-6-21(25)16-24/h7-14,21H,2-6,15-16H2,1H3.
What are the key properties of [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate?
[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate has a molecular weight of 395.93 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 19800777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).