(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate

C26H32O4 — CID 20724337

IUPAC(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
SMILESO=C(OC1CCC(c2ccccc2)CC1)c1ccc(OCOC2CCCCC2)cc1
InChIInChI=1S/C26H32O4/c27-26(30-25-17-11-21(12-18-25)20-7-3-1-4-8-20)22-13-15-24(16-14-22)29-19-28-23-9-5-2-6-10-23/h1,3-4,7-8,13-16,21,23,25H,2,5-6,9-12,17-19H2
InChIKeyRGHZTSYCPQYUPM-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.26
Rot. Bonds7

About (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate

(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate (PubChem CID 20724337) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate.

Molecular Properties

Compound Name(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
PubChem CID20724337
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
SMILESO=C(OC1CCC(c2ccccc2)CC1)c1ccc(OCOC2CCCCC2)cc1
InChIInChI=1S/C26H32O4/c27-26(30-25-17-11-21(12-18-25)20-7-3-1-4-8-20)22-13-15-24(16-14-22)29-19-28-23-9-5-2-6-10-23/h1,3-4,7-8,13-16,21,23,25H,2,5-6,9-12,17-19H2
InChIKeyRGHZTSYCPQYUPM-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
CID 20724447
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189
[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
CID 20724191
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 121404115
2-(cyclopentyloxymethoxy)benzoic acid
CID 68845685
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
(4-phenylcyclohexyl) carbonochloridate
CID 57313775
cyclopropyloxymethyl benzoate
CID 150112957
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244

Frequently Asked Questions

What is the IUPAC name of (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate?
The IUPAC name of (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate (CID 20724337) is (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate.
What is the SMILES notation for (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate?
The canonical SMILES for (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate is O=C(OC1CCC(c2ccccc2)CC1)c1ccc(OCOC2CCCCC2)cc1.
What is the InChIKey of (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate?
The InChIKey is RGHZTSYCPQYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c27-26(30-25-17-11-21(12-18-25)20-7-3-1-4-8-20)22-13-15-24(16-14-22)29-19-28-23-9-5-2-6-10-23/h1,3-4,7-8,13-16,21,23,25H,2,5-6,9-12,17-19H2.
What are the key properties of (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate?
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate has a molecular weight of 408.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate is sourced from PubChem (CID 20724337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).