4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid

C20H22O4 — CID 70962727

IUPAC4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
SMILESCCC(C)(CC)C(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H22O4/c1-4-20(3,5-2)18(21)14-6-10-16(11-7-14)24-17-12-8-15(9-13-17)19(22)23/h6-13H,4-5H2,1-3H3,(H,22,23)
InChIKeyYXJJJSRFLQQIFM-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.19
Rot. Bonds7

About 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid

4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid (PubChem CID 70962727) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
PubChem CID70962727
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
SMILESCCC(C)(CC)C(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H22O4/c1-4-20(3,5-2)18(21)14-6-10-16(11-7-14)24-17-12-8-15(9-13-17)19(22)23/h6-13H,4-5H2,1-3H3,(H,22,23)
InChIKeyYXJJJSRFLQQIFM-UHFFFAOYSA-N
XLogP5.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
2-ethyl-1-[6-(2-ethyl-2-methylbutanoyl)naphthalen-2-yl]-2-methylbutan-1-one
CID 138743549
4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
CID 23140757
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
2-hydroxy-2-methyl-1-(4-phenoxyphenyl)-3-trimethylsilyloxypropan-1-one
CID 19878471
4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
CID 23140752
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid?
The IUPAC name of 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid (CID 70962727) is 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid?
The canonical SMILES for 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid is CCC(C)(CC)C(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid?
The InChIKey is YXJJJSRFLQQIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-20(3,5-2)18(21)14-6-10-16(11-7-14)24-17-12-8-15(9-13-17)19(22)23/h6-13H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid?
4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid has a molecular weight of 326.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid is sourced from PubChem (CID 70962727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).