[(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate

C28H25F2NO4 — CID 67991598

IUPAC[(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate
SMILESCOc1ccc([C@@H]2[C@@H](C/C=C(/COC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25F2NO4/c1-18(32)35-17-21(19-3-8-22(29)9-4-19)7-16-26-27(20-5-14-25(34-2)15-6-20)31(28(26)33)24-12-10-23(30)11-13-24/h3-15,26-27H,16-17H2,1-2H3/b21-7-/t26-,27-/m1/s1
InChIKeyNGVCWAFVEBAREW-HDECRHEGSA-N
MW477.51 g/mol
LogP5.71
Rot. Bonds8

About [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate

[(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate (PubChem CID 67991598) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate
PubChem CID67991598
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name[(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate
SMILESCOc1ccc([C@@H]2[C@@H](C/C=C(/COC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25F2NO4/c1-18(32)35-17-21(19-3-8-22(29)9-4-19)7-16-26-27(20-5-14-25(34-2)15-6-20)31(28(26)33)24-12-10-23(30)11-13-24/h3-15,26-27H,16-17H2,1-2H3/b21-7-/t26-,27-/m1/s1
InChIKeyNGVCWAFVEBAREW-HDECRHEGSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate?
The IUPAC name of [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate (CID 67991598) is [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate.
What is the SMILES notation for [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate?
The canonical SMILES for [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate is COc1ccc([C@@H]2[C@@H](C/C=C(/COC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate?
The InChIKey is NGVCWAFVEBAREW-HDECRHEGSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-18(32)35-17-21(19-3-8-22(29)9-4-19)7-16-26-27(20-5-14-25(34-2)15-6-20)31(28(26)33)24-12-10-23(30)11-13-24/h3-15,26-27H,16-17H2,1-2H3/b21-7-/t26-,27-/m1/s1.
What are the key properties of [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate?
[(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate has a molecular weight of 477.51 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-fluorophenyl)-4-[(2S,3R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]but-2-enyl] acetate is sourced from PubChem (CID 67991598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).