phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate

C26H26O4 — CID 20724479

IUPACphenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(C2CCC(OCOc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26O4/c27-26(30-25-9-5-2-6-10-25)22-13-11-20(12-14-22)21-15-17-24(18-16-21)29-19-28-23-7-3-1-4-8-23/h1-14,21,24H,15-19H2
InChIKeyHIEHXBYZTXHEBO-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.99
Rot. Bonds7

About phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate

phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate (PubChem CID 20724479) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
PubChem CID20724479
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Namephenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(C2CCC(OCOc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26O4/c27-26(30-25-9-5-2-6-10-25)22-13-11-20(12-14-22)21-15-17-24(18-16-21)29-19-28-23-7-3-1-4-8-23/h1-14,21,24H,15-19H2
InChIKeyHIEHXBYZTXHEBO-UHFFFAOYSA-N
XLogP5.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
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'}

Analyze phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
phenyl 4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]benzoate
CID 20724447
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
[4-[2-[4-(cyclohexyloxymethoxy)phenyl]ethyl]phenyl] benzoate
CID 20724191
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
CID 88523492
(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
CID 173376394

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate?
The IUPAC name of phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate (CID 20724479) is phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate.
What is the SMILES notation for phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate?
The canonical SMILES for phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate is O=C(Oc1ccccc1)c1ccc(C2CCC(OCOc3ccccc3)CC2)cc1.
What is the InChIKey of phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate?
The InChIKey is HIEHXBYZTXHEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c27-26(30-25-9-5-2-6-10-25)22-13-11-20(12-14-22)21-15-17-24(18-16-21)29-19-28-23-7-3-1-4-8-23/h1-14,21,24H,15-19H2.
What are the key properties of phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate?
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate is sourced from PubChem (CID 20724479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).