[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate

C28H26O4 — CID 20724299

IUPAC[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
SMILESO=C(Oc1ccc(OCOC2CCCCC2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H26O4/c29-28(24-15-13-23(14-16-24)12-11-22-7-3-1-4-8-22)32-27-19-17-26(18-20-27)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,13-20,25H,2,5-6,9-10,21H2
InChIKeyVMJASJGVZPMAEU-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.99
Rot. Bonds6

About [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate

[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate (PubChem CID 20724299) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
PubChem CID20724299
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
SMILESO=C(Oc1ccc(OCOC2CCCCC2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H26O4/c29-28(24-15-13-23(14-16-24)12-11-22-7-3-1-4-8-22)32-27-19-17-26(18-20-27)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,13-20,25H,2,5-6,9-10,21H2
InChIKeyVMJASJGVZPMAEU-UHFFFAOYSA-N
XLogP5.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
CID 20724447
[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
CID 20724191
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
CID 20724292
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate?
The IUPAC name of [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate (CID 20724299) is [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate.
What is the SMILES notation for [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate?
The canonical SMILES for [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate is O=C(Oc1ccc(OCOC2CCCCC2)cc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate?
The InChIKey is VMJASJGVZPMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c29-28(24-15-13-23(14-16-24)12-11-22-7-3-1-4-8-22)32-27-19-17-26(18-20-27)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,13-20,25H,2,5-6,9-10,21H2.
What are the key properties of [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate?
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate has a molecular weight of 426.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 20724299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).