2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate

C33H34O3 — CID 156654615

IUPAC2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H34O3/c1-4-32(2,3)31(34)36-25-24-35-30-22-20-29(21-23-30)33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-23H,4,24-25H2,1-3H3
InChIKeyDEZCYCOLRREOBW-UHFFFAOYSA-N
MW478.63 g/mol
LogP7.43
Rot. Bonds10

About 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate

2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 156654615) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
PubChem CID156654615
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H34O3/c1-4-32(2,3)31(34)36-25-24-35-30-22-20-29(21-23-30)33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-23H,4,24-25H2,1-3H3
InChIKeyDEZCYCOLRREOBW-UHFFFAOYSA-N
XLogP7.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
2-(4-triphenylgermylphenoxy)ethyl 2,2-dimethylbutanoate;2-(4-triphenylgermylphenoxy)ethyl 2-methylbutanoate;2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate;2-(4-triphenylsilylphenoxy)ethyl 2-methylbutanoate;2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate;2-(4-tritylphenoxy)ethyl 2-methylbutanoate
CID 162095544
2-(4-sulfamoylphenoxy)ethyl 2-methyl-2-phenylpropanoate
CID 8568254
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
CID 134385835
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 161404527

Frequently Asked Questions

What is the IUPAC name of 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate (CID 156654615) is 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is DEZCYCOLRREOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O3/c1-4-32(2,3)31(34)36-25-24-35-30-22-20-29(21-23-30)33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-23H,4,24-25H2,1-3H3.
What are the key properties of 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate?
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 478.63 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 156654615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).