[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate

C22H26O4 — CID 20596857

IUPAC[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate
SMILESO=C(OCC1CCC(COCOc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H26O4/c23-22(20-7-3-1-4-8-20)25-16-19-13-11-18(12-14-19)15-24-17-26-21-9-5-2-6-10-21/h1-10,18-19H,11-17H2
InChIKeyOYSZRTQUGNKXNL-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.70
Rot. Bonds8

About [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate

[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate (PubChem CID 20596857) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate
PubChem CID20596857
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate
SMILESO=C(OCC1CCC(COCOc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H26O4/c23-22(20-7-3-1-4-8-20)25-16-19-13-11-18(12-14-19)15-24-17-26-21-9-5-2-6-10-21/h1-10,18-19H,11-17H2
InChIKeyOYSZRTQUGNKXNL-UHFFFAOYSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(phenoxymethoxymethyl)cyclohexyl]methyl 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-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
(3-oxocyclobutyl)methyl benzoate
CID 15531476
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
3-(cyclopropylmethoxymethoxy)benzenecarboximidamide
CID 106929697
3-(cyclopropylmethoxymethoxy)aniline
CID 106928946
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
cyclopropylmethoxybenzene
CID 12712156
piperidin-3-ylmethyl benzoate
CID 53409803
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
(4-methylphenoxy)methyl benzoate
CID 10444404

Frequently Asked Questions

What is the IUPAC name of [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate?
The IUPAC name of [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate (CID 20596857) is [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate.
What is the SMILES notation for [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate?
The canonical SMILES for [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate is O=C(OCC1CCC(COCOc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate?
The InChIKey is OYSZRTQUGNKXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c23-22(20-7-3-1-4-8-20)25-16-19-13-11-18(12-14-19)15-24-17-26-21-9-5-2-6-10-21/h1-10,18-19H,11-17H2.
What are the key properties of [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate?
[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate is sourced from PubChem (CID 20596857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).