(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate

C20H26ClNO2 — CID 70559218

IUPAC(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C20H26ClNO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)20(23)24-18-12-11-17(14-22)19(21)13-18/h11-13,15-16H,2-10H2,1H3
InChIKeyDXRINXFAIRCGCO-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.89
Rot. Bonds7

About (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate

(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate (PubChem CID 70559218) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
PubChem CID70559218
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C20H26ClNO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)20(23)24-18-12-11-17(14-22)19(21)13-18/h11-13,15-16H,2-10H2,1H3
InChIKeyDXRINXFAIRCGCO-UHFFFAOYSA-N
XLogP5.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-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

(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 70560451
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate (CID 70559218) is (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate?
The InChIKey is DXRINXFAIRCGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)20(23)24-18-12-11-17(14-22)19(21)13-18/h11-13,15-16H,2-10H2,1H3.
What are the key properties of (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate?
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate has a molecular weight of 347.89 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 70559218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).