(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one

C20H13Cl2F5O4 — CID 73356008

IUPAC(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C20H13Cl2F5O4/c21-8-3-13(22)11(2-1-10-5-9(28)6-15(29)31-10)14(4-8)30-7-12-16(23)18(25)20(27)19(26)17(12)24/h1-4,9-10,28H,5-7H2/b2-1+/t9-,10-/m1/s1
InChIKeyPYNMVVVSTSOYAC-UFLMBTITSA-N
MW483.22 g/mol
LogP5.35
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73356008) has the molecular formula C20H13Cl2F5O4 and a molecular weight of 483.22 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73356008
Molecular FormulaC20H13Cl2F5O4
Molecular Weight483.22 g/mol
Exact Mass482.01
IUPAC Name(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C20H13Cl2F5O4/c21-8-3-13(22)11(2-1-10-5-9(28)6-15(29)31-10)14(4-8)30-7-12-16(23)18(25)20(27)19(26)17(12)24/h1-4,9-10,28H,5-7H2/b2-1+/t9-,10-/m1/s1
InChIKeyPYNMVVVSTSOYAC-UFLMBTITSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.22
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73356008) is (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2c(F)c(F)c(F)c(F)c2F)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is PYNMVVVSTSOYAC-UFLMBTITSA-N. The full InChI is InChI=1S/C20H13Cl2F5O4/c21-8-3-13(22)11(2-1-10-5-9(28)6-15(29)31-10)14(4-8)30-7-12-16(23)18(25)20(27)19(26)17(12)24/h1-4,9-10,28H,5-7H2/b2-1+/t9-,10-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2,4-dichloro-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 483.22 g/mol, XLogP of 5.35, 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-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73356008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).