2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid

C15H12ClFN2O4 — CID 150662414

IUPAC2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1N1CC(O)(c2ccc(O)cc2Cl)C1
InChIInChI=1S/C15H12ClFN2O4/c16-12-4-9(20)1-2-11(12)15(23)6-19(7-15)13-10(14(21)22)3-8(17)5-18-13/h1-5,20,23H,6-7H2,(H,21,22)
InChIKeyJEDSZBPEFBZQKH-UHFFFAOYSA-N
MW338.72 g/mol
LogP1.99
Rot. Bonds3

About 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid

2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 150662414) has the molecular formula C15H12ClFN2O4 and a molecular weight of 338.72 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
PubChem CID150662414
Molecular FormulaC15H12ClFN2O4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1N1CC(O)(c2ccc(O)cc2Cl)C1
InChIInChI=1S/C15H12ClFN2O4/c16-12-4-9(20)1-2-11(12)15(23)6-19(7-15)13-10(14(21)22)3-8(17)5-18-13/h1-5,20,23H,6-7H2,(H,21,22)
InChIKeyJEDSZBPEFBZQKH-UHFFFAOYSA-N
XLogP1.99
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid (CID 150662414) is 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid is O=C(O)c1cc(F)cnc1N1CC(O)(c2ccc(O)cc2Cl)C1.
What is the InChIKey of 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is JEDSZBPEFBZQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O4/c16-12-4-9(20)1-2-11(12)15(23)6-19(7-15)13-10(14(21)22)3-8(17)5-18-13/h1-5,20,23H,6-7H2,(H,21,22).
What are the key properties of 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?
2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 338.72 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-hydroxyphenyl)-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 150662414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).