methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate

C17H16ClNO4 — CID 130294488

IUPACmethyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate
SMILESCOC(=O)c1cccc(C2(O)CN(c3ccc(O)cc3Cl)C2)c1
InChIInChI=1S/C17H16ClNO4/c1-23-16(21)11-3-2-4-12(7-11)17(22)9-19(10-17)15-6-5-13(20)8-14(15)18/h2-8,20,22H,9-10H2,1H3
InChIKeyCLLREFLLSYEXEP-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate

methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate (PubChem CID 130294488) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate
PubChem CID130294488
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate
SMILESCOC(=O)c1cccc(C2(O)CN(c3ccc(O)cc3Cl)C2)c1
InChIInChI=1S/C17H16ClNO4/c1-23-16(21)11-3-2-4-12(7-11)17(22)9-19(10-17)15-6-5-13(20)8-14(15)18/h2-8,20,22H,9-10H2,1H3
InChIKeyCLLREFLLSYEXEP-UHFFFAOYSA-N
XLogP2.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate?
The IUPAC name of methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate (CID 130294488) is methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate?
The canonical SMILES for methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate is COC(=O)c1cccc(C2(O)CN(c3ccc(O)cc3Cl)C2)c1.
What is the InChIKey of methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate?
The InChIKey is CLLREFLLSYEXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-23-16(21)11-3-2-4-12(7-11)17(22)9-19(10-17)15-6-5-13(20)8-14(15)18/h2-8,20,22H,9-10H2,1H3.
What are the key properties of methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate?
methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate has a molecular weight of 333.77 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-3-yl]benzoate is sourced from PubChem (CID 130294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).