phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate

C27H24O2 — CID 20724451

IUPACphenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H24O2/c28-27(29-26-9-5-2-6-10-26)25-19-15-22(16-20-25)12-11-21-13-17-24(18-14-21)23-7-3-1-4-8-23/h2,5-6,9-10,13-20,23H,1,3-4,7-8H2
InChIKeyFXFLGLROTPBBAL-UHFFFAOYSA-N
MW380.49 g/mol
LogP6.35
Rot. Bonds3

About phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate

phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate (PubChem CID 20724451) has the molecular formula C27H24O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
PubChem CID20724451
Molecular FormulaC27H24O2
Molecular Weight380.49 g/mol
Exact Mass380.18
IUPAC Namephenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H24O2/c28-27(29-26-9-5-2-6-10-26)25-19-15-22(16-20-25)12-11-21-13-17-24(18-14-21)23-7-3-1-4-8-23/h2,5-6,9-10,13-20,23H,1,3-4,7-8H2
InChIKeyFXFLGLROTPBBAL-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
phenyl 3-cyclohexylbenzoate
CID 67161898
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
phenyl N-(4-cyclohexylphenyl)carbamate
CID 176960399
(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126185466

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate?
The IUPAC name of phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate (CID 20724451) is phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate.
What is the SMILES notation for phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate?
The canonical SMILES for phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate is O=C(Oc1ccccc1)c1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate?
The InChIKey is FXFLGLROTPBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2/c28-27(29-26-9-5-2-6-10-26)25-19-15-22(16-20-25)12-11-21-13-17-24(18-14-21)23-7-3-1-4-8-23/h2,5-6,9-10,13-20,23H,1,3-4,7-8H2.
What are the key properties of phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate?
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate has a molecular weight of 380.49 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate is sourced from PubChem (CID 20724451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).