tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate

C18H20O3 — CID 175791059

IUPACtert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2O)cc1
InChIInChI=1S/C18H20O3/c1-12-5-7-13(8-6-12)15-10-9-14(11-16(15)19)17(20)21-18(2,3)4/h5-11,19H,1-4H3
InChIKeyHCTJQZZIKATYJB-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate

tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate (PubChem CID 175791059) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
PubChem CID175791059
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Nametert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2O)cc1
InChIInChI=1S/C18H20O3/c1-12-5-7-13(8-6-12)15-10-9-14(11-16(15)19)17(20)21-18(2,3)4/h5-11,19H,1-4H3
InChIKeyHCTJQZZIKATYJB-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-amino-4-(4-hydroxy-3-methylphenyl)benzoate
CID 135741474
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
tert-butyl 3-amino-4-(2-hydroxyphenyl)benzoate
CID 70699579
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
CID 178183523
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
[2-methoxy-5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]boronic acid
CID 131735878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate?
The IUPAC name of tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate (CID 175791059) is tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate?
The canonical SMILES for tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2O)cc1.
What is the InChIKey of tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate?
The InChIKey is HCTJQZZIKATYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-5-7-13(8-6-12)15-10-9-14(11-16(15)19)17(20)21-18(2,3)4/h5-11,19H,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate?
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate has a molecular weight of 284.36 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate is sourced from PubChem (CID 175791059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).