tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate

C17H17Cl2NO3 — CID 10926273

IUPACtert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)c(C(O)c2ccccn2)c1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-17(2,3)23-16(22)10-7-8-11(18)13(14(10)19)15(21)12-6-4-5-9-20-12/h4-9,15,21H,1-3H3
InChIKeyWPNRRKBFDIEVKD-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate

tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate (PubChem CID 10926273) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate
PubChem CID10926273
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Nametert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)c(C(O)c2ccccn2)c1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-17(2,3)23-16(22)10-7-8-11(18)13(14(10)19)15(21)12-6-4-5-9-20-12/h4-9,15,21H,1-3H3
InChIKeyWPNRRKBFDIEVKD-UHFFFAOYSA-N
XLogP4.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate?
The IUPAC name of tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate (CID 10926273) is tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cl)c(C(O)c2ccccn2)c1Cl.
What is the InChIKey of tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate?
The InChIKey is WPNRRKBFDIEVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-17(2,3)23-16(22)10-7-8-11(18)13(14(10)19)15(21)12-6-4-5-9-20-12/h4-9,15,21H,1-3H3.
What are the key properties of tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate?
tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate has a molecular weight of 354.23 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloro-3-[hydroxy(pyridin-2-yl)methyl]benzoate is sourced from PubChem (CID 10926273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).