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

C28H30O4 — CID 20724191

IUPAC[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
SMILESO=C(Oc1ccc(CCc2ccc(OCOC3CCCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C28H30O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,13-20,25H,2,5-6,9-12,21H2
InChIKeyNGFFLQPNJLYJFB-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.38
Rot. Bonds9

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

[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate (PubChem CID 20724191) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
PubChem CID20724191
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
SMILESO=C(Oc1ccc(CCc2ccc(OCOC3CCCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C28H30O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,13-20,25H,2,5-6,9-12,21H2
InChIKeyNGFFLQPNJLYJFB-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

phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
CID 20724447
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
CID 20724203
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189
cyclopropyloxymethyl benzoate
CID 150112957
cyclohexyl benzenecarboperoxoate
CID 154097275
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate?
The IUPAC name of [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate (CID 20724191) is [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate?
The canonical SMILES for [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate is O=C(Oc1ccc(CCc2ccc(OCOC3CCCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate?
The InChIKey is NGFFLQPNJLYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,13-20,25H,2,5-6,9-12,21H2.
What are the key properties of [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate?
[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] 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 [4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate is sourced from PubChem (CID 20724191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).