[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'}

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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).