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

C28H30O4 — CID 20724447

IUPACphenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(CCc2ccc(OCOC3CCCCC3)cc2)cc1
InChIInChI=1S/C28H30O4/c29-28(32-27-9-5-2-6-10-27)24-17-13-22(14-18-24)11-12-23-15-19-26(20-16-23)31-21-30-25-7-3-1-4-8-25/h2,5-6,9-10,13-20,25H,1,3-4,7-8,11-12,21H2
InChIKeyOSIASOQSICMODY-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.38
Rot. Bonds9

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

phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate (PubChem CID 20724447) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
PubChem CID20724447
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namephenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(CCc2ccc(OCOC3CCCCC3)cc2)cc1
InChIInChI=1S/C28H30O4/c29-28(32-27-9-5-2-6-10-27)24-17-13-22(14-18-24)11-12-23-15-19-26(20-16-23)31-21-30-25-7-3-1-4-8-25/h2,5-6,9-10,13-20,25H,1,3-4,7-8,11-12,21H2
InChIKeyOSIASOQSICMODY-UHFFFAOYSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.38
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'}

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Related Compounds

[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
CID 20724191
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
CID 20724203
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
phenyl 4-octadecylbenzoate
CID 23321542
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate?
The IUPAC name of phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate (CID 20724447) is phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate.
What is the SMILES notation for phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate?
The canonical SMILES for phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate is O=C(Oc1ccccc1)c1ccc(CCc2ccc(OCOC3CCCCC3)cc2)cc1.
What is the InChIKey of phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate?
The InChIKey is OSIASOQSICMODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-28(32-27-9-5-2-6-10-27)24-17-13-22(14-18-24)11-12-23-15-19-26(20-16-23)31-21-30-25-7-3-1-4-8-25/h2,5-6,9-10,13-20,25H,1,3-4,7-8,11-12,21H2.
What are the key properties of phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate?
phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate has a molecular weight of 430.54 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate is sourced from PubChem (CID 20724447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).