3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride

C25H20Cl2FNO3 — CID 87692011

IUPAC3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride
SMILESO=C(Cl)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2FNO3/c26-18-5-1-16(2-6-18)15-32-21-11-3-17(4-12-21)24-22(13-14-23(27)30)25(31)29(24)20-9-7-19(28)8-10-20/h1-12,22,24H,13-15H2/t22-,24-/m1/s1
InChIKeyAYOFTSFJOTVYLM-ISKFKSNPSA-N
MW472.34 g/mol
LogP6.31
Rot. Bonds8

About 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride

3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride (PubChem CID 87692011) has the molecular formula C25H20Cl2FNO3 and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride
PubChem CID87692011
Molecular FormulaC25H20Cl2FNO3
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride
SMILESO=C(Cl)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2FNO3/c26-18-5-1-16(2-6-18)15-32-21-11-3-17(4-12-21)24-22(13-14-23(27)30)25(31)29(24)20-9-7-19(28)8-10-20/h1-12,22,24H,13-15H2/t22-,24-/m1/s1
InChIKeyAYOFTSFJOTVYLM-ISKFKSNPSA-N
XLogP6.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride?
The IUPAC name of 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride (CID 87692011) is 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride.
What is the SMILES notation for 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride?
The canonical SMILES for 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride is O=C(Cl)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride?
The InChIKey is AYOFTSFJOTVYLM-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H20Cl2FNO3/c26-18-5-1-16(2-6-18)15-32-21-11-3-17(4-12-21)24-22(13-14-23(27)30)25(31)29(24)20-9-7-19(28)8-10-20/h1-12,22,24H,13-15H2/t22-,24-/m1/s1.
What are the key properties of 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride?
3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride has a molecular weight of 472.34 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride is sourced from PubChem (CID 87692011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).