2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid

C21H26O3 — CID 151630765

IUPAC2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
SMILESCCOc1ccccc1CCc1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C21H26O3/c1-5-24-18-12-7-6-9-15(18)13-14-16-10-8-11-17(20(22)23)19(16)21(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,22,23)
InChIKeyQQLNQMMTWSZCRL-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.87
Rot. Bonds6

About 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid

2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid (PubChem CID 151630765) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
PubChem CID151630765
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
SMILESCCOc1ccccc1CCc1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C21H26O3/c1-5-24-18-12-7-6-9-15(18)13-14-16-10-8-11-17(20(22)23)19(16)21(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,22,23)
InChIKeyQQLNQMMTWSZCRL-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
CID 151402321
2-ethoxybenzoic acid;zinc
CID 172723273
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
3-(2-ethoxyphenyl)-2,2-dimethylpropanoic acid
CID 82286918
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
CID 79624013
3-ethoxy-2-(2-phenylethoxy)benzoic acid
CID 43366597
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
CID 43352356
2-ethoxy-6-propylbenzoic acid
CID 142472864
3-ethoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 115942755

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid (CID 151630765) is 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid is CCOc1ccccc1CCc1cccc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid?
The InChIKey is QQLNQMMTWSZCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-5-24-18-12-7-6-9-15(18)13-14-16-10-8-11-17(20(22)23)19(16)21(2,3)4/h6-12H,5,13-14H2,1-4H3,(H,22,23).
What are the key properties of 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid?
2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 151630765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).