ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate

C23H30O3 — CID 11068212

IUPACethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C23H30O3/c1-8-26-21(25)16-11-9-15(10-12-16)17-13-18(22(2,3)4)20(24)19(14-17)23(5,6)7/h9-14,24H,8H2,1-7H3
InChIKeyRICONLLNTSVRLQ-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.83
Rot. Bonds3

About ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate

ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate (PubChem CID 11068212) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
PubChem CID11068212
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Nameethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C23H30O3/c1-8-26-21(25)16-11-9-15(10-12-16)17-13-18(22(2,3)4)20(24)19(14-17)23(5,6)7/h9-14,24H,8H2,1-7H3
InChIKeyRICONLLNTSVRLQ-UHFFFAOYSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
ethyl 4-azulen-2-ylbenzoate
CID 122206706
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
CID 126752162

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate?
The IUPAC name of ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate (CID 11068212) is ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate.
What is the SMILES notation for ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate?
The canonical SMILES for ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate is CCOC(=O)c1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate?
The InChIKey is RICONLLNTSVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-8-26-21(25)16-11-9-15(10-12-16)17-13-18(22(2,3)4)20(24)19(14-17)23(5,6)7/h9-14,24H,8H2,1-7H3.
What are the key properties of ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate?
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate has a molecular weight of 354.49 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate is sourced from PubChem (CID 11068212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).