tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate

C19H22O4 — CID 178183491

IUPACtert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
SMILESCOc1cccc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1CO
InChIInChI=1S/C19H22O4/c1-19(2,3)23-18(21)14-10-8-13(9-11-14)15-6-5-7-17(22-4)16(15)12-20/h5-11,20H,12H2,1-4H3
InChIKeyKZVZPVGLDVTGCI-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate

tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate (PubChem CID 178183491) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
PubChem CID178183491
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nametert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
SMILESCOc1cccc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1CO
InChIInChI=1S/C19H22O4/c1-19(2,3)23-18(21)14-10-8-13(9-11-14)15-6-5-7-17(22-4)16(15)12-20/h5-11,20H,12H2,1-4H3
InChIKeyKZVZPVGLDVTGCI-UHFFFAOYSA-N
XLogP3.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate
CID 178183501
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494
(2-methoxy-6-thiophen-3-ylphenyl)methanol
CID 172650507
tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
CID 178183523
tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
CID 178183488
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate (CID 178183491) is tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate is COc1cccc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1CO.
What is the InChIKey of tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate?
The InChIKey is KZVZPVGLDVTGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-19(2,3)23-18(21)14-10-8-13(9-11-14)15-6-5-7-17(22-4)16(15)12-20/h5-11,20H,12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate?
tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate has a molecular weight of 314.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate is sourced from PubChem (CID 178183491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).