2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C25H34O3 — CID 19379177

IUPAC2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H34O3/c1-24(2,3)20-16-19(17-21(23(20)27)25(4,5)6)12-13-22(26)28-15-14-18-10-8-7-9-11-18/h7-11,16-17,27H,12-15H2,1-6H3
InChIKeyIVOOCHFRRHMYQY-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.71
Rot. Bonds6

About 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 19379177) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID19379177
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H34O3/c1-24(2,3)20-16-19(17-21(23(20)27)25(4,5)6)12-13-22(26)28-15-14-18-10-8-7-9-11-18/h7-11,16-17,27H,12-15H2,1-6H3
InChIKeyIVOOCHFRRHMYQY-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 19379177) is 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is IVOOCHFRRHMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-24(2,3)20-16-19(17-21(23(20)27)25(4,5)6)12-13-22(26)28-15-14-18-10-8-7-9-11-18/h7-11,16-17,27H,12-15H2,1-6H3.
What are the key properties of 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 382.54 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 19379177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).