(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate

C22H26O4 — CID 158315244

IUPAC(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
SMILESCc1ccc(OCOc2ccc(C(=O)OC3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C22H26O4/c1-16-3-9-19(10-4-16)24-15-25-20-13-7-18(8-14-20)22(23)26-21-11-5-17(2)6-12-21/h3-4,7-10,13-14,17,21H,5-6,11-12,15H2,1-2H3
InChIKeyFDMLRINAYSDVDF-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.15
Rot. Bonds6

About (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate

(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate (PubChem CID 158315244) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
PubChem CID158315244
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
SMILESCc1ccc(OCOc2ccc(C(=O)OC3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C22H26O4/c1-16-3-9-19(10-4-16)24-15-25-20-13-7-18(8-14-20)22(23)26-21-11-5-17(2)6-12-21/h3-4,7-10,13-14,17,21H,5-6,11-12,15H2,1-2H3
InChIKeyFDMLRINAYSDVDF-UHFFFAOYSA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]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-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 59366305
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate
CID 167691801
[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
CID 59129921
bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
CID 161478119
[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
CID 89155556
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate?
The IUPAC name of (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate (CID 158315244) is (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate?
The canonical SMILES for (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate is Cc1ccc(OCOc2ccc(C(=O)OC3CCC(C)CC3)cc2)cc1.
What is the InChIKey of (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate?
The InChIKey is FDMLRINAYSDVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-16-3-9-19(10-4-16)24-15-25-20-13-7-18(8-14-20)22(23)26-21-11-5-17(2)6-12-21/h3-4,7-10,13-14,17,21H,5-6,11-12,15H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate?
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate has a molecular weight of 354.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate is sourced from PubChem (CID 158315244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).