4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid

C16H11ClFNO4 — CID 86575464

IUPAC4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C(Cl)C2c2ccc(F)cc2)cc1O
InChIInChI=1S/C16H11ClFNO4/c17-13-14(8-1-3-9(18)4-2-8)19(15(13)21)10-5-6-11(16(22)23)12(20)7-10/h1-7,13-14,20H,(H,22,23)
InChIKeyVGDPDFSCMPKUKI-UHFFFAOYSA-N
MW335.72 g/mol
LogP2.92
Rot. Bonds3

About 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid

4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 86575464) has the molecular formula C16H11ClFNO4 and a molecular weight of 335.72 g/mol. Its IUPAC name is 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid
PubChem CID86575464
Molecular FormulaC16H11ClFNO4
Molecular Weight335.72 g/mol
Exact Mass335.04
IUPAC Name4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C(Cl)C2c2ccc(F)cc2)cc1O
InChIInChI=1S/C16H11ClFNO4/c17-13-14(8-1-3-9(18)4-2-8)19(15(13)21)10-5-6-11(16(22)23)12(20)7-10/h1-7,13-14,20H,(H,22,23)
InChIKeyVGDPDFSCMPKUKI-UHFFFAOYSA-N
XLogP2.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid (CID 86575464) is 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)C(Cl)C2c2ccc(F)cc2)cc1O.
What is the InChIKey of 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is VGDPDFSCMPKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO4/c17-13-14(8-1-3-9(18)4-2-8)19(15(13)21)10-5-6-11(16(22)23)12(20)7-10/h1-7,13-14,20H,(H,22,23).
What are the key properties of 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid?
4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 335.72 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(4-fluorophenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 86575464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).