(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one

C20H17Cl2FO4 — CID 73345347

IUPAC(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccc(F)c2)O1
InChIInChI=1S/C20H17Cl2FO4/c21-13-7-18(22)17(5-4-16-9-15(24)10-20(25)27-16)19(8-13)26-11-12-2-1-3-14(23)6-12/h1-8,15-16,24H,9-11H2/b5-4+/t15-,16-/m1/s1
InChIKeyWZOSJIRHTJHMGO-FZZYSBJUSA-N
MW411.26 g/mol
LogP4.79
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73345347) has the molecular formula C20H17Cl2FO4 and a molecular weight of 411.26 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73345347
Molecular FormulaC20H17Cl2FO4
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccc(F)c2)O1
InChIInChI=1S/C20H17Cl2FO4/c21-13-7-18(22)17(5-4-16-9-15(24)10-20(25)27-16)19(8-13)26-11-12-2-1-3-14(23)6-12/h1-8,15-16,24H,9-11H2/b5-4+/t15-,16-/m1/s1
InChIKeyWZOSJIRHTJHMGO-FZZYSBJUSA-N
XLogP4.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73345347) is (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccc(F)c2)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is WZOSJIRHTJHMGO-FZZYSBJUSA-N. The full InChI is InChI=1S/C20H17Cl2FO4/c21-13-7-18(22)17(5-4-16-9-15(24)10-20(25)27-16)19(8-13)26-11-12-2-1-3-14(23)6-12/h1-8,15-16,24H,9-11H2/b5-4+/t15-,16-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 411.26 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(3-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73345347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).