[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate

C34H39NO2 — CID 121343175

IUPAC[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
SMILESCCCC1CCC(c2ccc(CCCCCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1
InChIInChI=1S/C34H39NO2/c1-2-6-26-9-15-29(16-10-26)30-17-11-27(12-18-30)7-4-3-5-8-34(36)37-33-23-21-32(22-24-33)31-19-13-28(25-35)14-20-31/h11-14,17-24,26,29H,2-10,15-16H2,1H3
InChIKeyRKGAKZUEIUHCQJ-UHFFFAOYSA-N
MW493.69 g/mol
LogP9.01
Rot. Bonds11

About [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate

[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate (PubChem CID 121343175) has the molecular formula C34H39NO2 and a molecular weight of 493.69 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
PubChem CID121343175
Molecular FormulaC34H39NO2
Molecular Weight493.69 g/mol
Exact Mass493.30
IUPAC Name[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
SMILESCCCC1CCC(c2ccc(CCCCCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1
InChIInChI=1S/C34H39NO2/c1-2-6-26-9-15-29(16-10-26)30-17-11-27(12-18-30)7-4-3-5-8-34(36)37-33-23-21-32(22-24-33)31-19-13-28(25-35)14-20-31/h11-14,17-24,26,29H,2-10,15-16H2,1H3
InChIKeyRKGAKZUEIUHCQJ-UHFFFAOYSA-N
XLogP9.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 59.01
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'}

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Related Compounds

1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate (CID 121343175) is [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate is CCCC1CCC(c2ccc(CCCCCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate?
The InChIKey is RKGAKZUEIUHCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO2/c1-2-6-26-9-15-29(16-10-26)30-17-11-27(12-18-30)7-4-3-5-8-34(36)37-33-23-21-32(22-24-33)31-19-13-28(25-35)14-20-31/h11-14,17-24,26,29H,2-10,15-16H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate?
[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate has a molecular weight of 493.69 g/mol, XLogP of 9.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate is sourced from PubChem (CID 121343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).