[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate

C25H34O3 — CID 89402396

IUPAC[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(C)Oc1ccc(Cc2ccc(OC(=O)C(C)(CC)CC)cc2)cc1
InChIInChI=1S/C25H34O3/c1-7-24(4,5)28-22-16-12-20(13-17-22)18-19-10-14-21(15-11-19)27-23(26)25(6,8-2)9-3/h10-17H,7-9,18H2,1-6H3
InChIKeyGAFOXTIHHMYFLQ-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.58
Rot. Bonds9

About [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate

[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate (PubChem CID 89402396) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
PubChem CID89402396
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(C)Oc1ccc(Cc2ccc(OC(=O)C(C)(CC)CC)cc2)cc1
InChIInChI=1S/C25H34O3/c1-7-24(4,5)28-22-16-12-20(13-17-22)18-19-10-14-21(15-11-19)27-23(26)25(6,8-2)9-3/h10-17H,7-9,18H2,1-6H3
InChIKeyGAFOXTIHHMYFLQ-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate 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-[2-methyl-1-[4-(2-methylbutan-2-yloxy)phenyl]propyl]phenyl] 2-ethyl-2-methylpentanoate
CID 138660253
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate
CID 162558587
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
(4-nonylphenyl) 2-methyl-2-octyldodecanoate
CID 138503838

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate (CID 89402396) is [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate is CCC(C)(C)Oc1ccc(Cc2ccc(OC(=O)C(C)(CC)CC)cc2)cc1.
What is the InChIKey of [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate?
The InChIKey is GAFOXTIHHMYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-7-24(4,5)28-22-16-12-20(13-17-22)18-19-10-14-21(15-11-19)27-23(26)25(6,8-2)9-3/h10-17H,7-9,18H2,1-6H3.
What are the key properties of [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate?
[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate has a molecular weight of 382.54 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 89402396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).