tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate

C20H22O5 — CID 166860175

IUPACtert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
SMILESCc1ccc(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2O)cc1
InChIInChI=1S/C20H22O5/c1-13-5-7-14(8-6-13)19(23)16-10-9-15(11-17(16)21)24-12-18(22)25-20(2,3)4/h5-11,21H,12H2,1-4H3
InChIKeyZSQNCWAFEGIVAN-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate

tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate (PubChem CID 166860175) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
PubChem CID166860175
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
SMILESCc1ccc(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2O)cc1
InChIInChI=1S/C20H22O5/c1-13-5-7-14(8-6-13)19(23)16-10-9-15(11-17(16)21)24-12-18(22)25-20(2,3)4/h5-11,21H,12H2,1-4H3
InChIKeyZSQNCWAFEGIVAN-UHFFFAOYSA-N
XLogP3.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
(4-tert-butylphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 151405444
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
ethyl 2-[3-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67247207
2-(4-benzoyl-3-hydroxyphenoxy)acetyl chloride
CID 19380030
tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 140514201
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
2-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]acetaldehyde
CID 54363889
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate (CID 166860175) is tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate is Cc1ccc(C(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2O)cc1.
What is the InChIKey of tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate?
The InChIKey is ZSQNCWAFEGIVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13-5-7-14(8-6-13)19(23)16-10-9-15(11-17(16)21)24-12-18(22)25-20(2,3)4/h5-11,21H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate?
tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate has a molecular weight of 342.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate is sourced from PubChem (CID 166860175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).