[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate

C26H23F2NO4 — CID 22252070

IUPAC[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
SMILESCC(=O)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3
InChIKeyHFQRXXWTCQBULQ-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.46
Rot. Bonds7

About [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate

[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate (PubChem CID 22252070) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
PubChem CID22252070
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
SMILESCC(=O)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3
InChIKeyHFQRXXWTCQBULQ-UHFFFAOYSA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate?
The IUPAC name of [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate (CID 22252070) is [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate?
The canonical SMILES for [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate is CC(=O)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(O)cc1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate?
The InChIKey is HFQRXXWTCQBULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate?
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate has a molecular weight of 451.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate is sourced from PubChem (CID 22252070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).