(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate

C22H31NO3 — CID 19819358

IUPAC(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(OCC)cc2)CC1
InChIInChI=1S/C22H31NO3/c1-3-5-6-7-14-22(17-23)15-12-18(13-16-22)21(24)26-20-10-8-19(9-11-20)25-4-2/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyBPZODSYZLXPSFR-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.66
Rot. Bonds9

About (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate

(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate (PubChem CID 19819358) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
PubChem CID19819358
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(OCC)cc2)CC1
InChIInChI=1S/C22H31NO3/c1-3-5-6-7-14-22(17-23)15-12-18(13-16-22)21(24)26-20-10-8-19(9-11-20)25-4-2/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyBPZODSYZLXPSFR-UHFFFAOYSA-N
XLogP5.66
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819351
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate
CID 101395750
(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54284529
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
CID 57307743
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate (CID 19819358) is (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate is CCCCCCC1(C#N)CCC(C(=O)Oc2ccc(OCC)cc2)CC1.
What is the InChIKey of (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
The InChIKey is BPZODSYZLXPSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-5-6-7-14-22(17-23)15-12-18(13-16-22)21(24)26-20-10-8-19(9-11-20)25-4-2/h8-11,18H,3-7,12-16H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 19819358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).