[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate

C35H49NO3 — CID 54375017

IUPAC[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(C#N)c2)CC1
InChIInChI=1S/C35H49NO3/c1-3-5-7-9-10-12-28-13-15-29(16-14-28)17-18-30-19-24-34(32(26-30)27-36)39-35(37)31-20-22-33(23-21-31)38-25-11-8-6-4-2/h19-24,26,28-29H,3-18,25H2,1-2H3
InChIKeyUVWJIVYJTIUKJO-UHFFFAOYSA-N
MW531.78 g/mol
LogP9.84
Rot. Bonds17

About [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate

[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate (PubChem CID 54375017) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
PubChem CID54375017
Molecular FormulaC35H49NO3
Molecular Weight531.78 g/mol
Exact Mass531.37
IUPAC Name[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(C#N)c2)CC1
InChIInChI=1S/C35H49NO3/c1-3-5-7-9-10-12-28-13-15-29(16-14-28)17-18-30-19-24-34(32(26-30)27-36)39-35(37)31-20-22-33(23-21-31)38-25-11-8-6-4-2/h19-24,26,28-29H,3-18,25H2,1-2H3
InChIKeyUVWJIVYJTIUKJO-UHFFFAOYSA-N
XLogP9.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 59.84
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-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate?
The IUPAC name of [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate (CID 54375017) is [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate is CCCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(C#N)c2)CC1.
What is the InChIKey of [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate?
The InChIKey is UVWJIVYJTIUKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO3/c1-3-5-7-9-10-12-28-13-15-29(16-14-28)17-18-30-19-24-34(32(26-30)27-36)39-35(37)31-20-22-33(23-21-31)38-25-11-8-6-4-2/h19-24,26,28-29H,3-18,25H2,1-2H3.
What are the key properties of [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate?
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate has a molecular weight of 531.78 g/mol, XLogP of 9.84, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 54375017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).