(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one

C23H25FO3 — CID 73354437

IUPAC(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one
SMILESCO[C@H]1CC(=O)O[C@H](/C=C/c2c(C)cc(C)cc2-c2ccc(F)c(C)c2)C1
InChIInChI=1S/C23H25FO3/c1-14-9-15(2)20(7-6-18-12-19(26-4)13-23(25)27-18)21(10-14)17-5-8-22(24)16(3)11-17/h5-11,18-19H,12-13H2,1-4H3/b7-6+/t18-,19-/m1/s1
InChIKeyPSZKUPIEYIROBL-LXORQPIJSA-N
MW368.45 g/mol
LogP5.15
Rot. Bonds4

About (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one (PubChem CID 73354437) has the molecular formula C23H25FO3 and a molecular weight of 368.45 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one
PubChem CID73354437
Molecular FormulaC23H25FO3
Molecular Weight368.45 g/mol
Exact Mass368.18
IUPAC Name(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one
SMILESCO[C@H]1CC(=O)O[C@H](/C=C/c2c(C)cc(C)cc2-c2ccc(F)c(C)c2)C1
InChIInChI=1S/C23H25FO3/c1-14-9-15(2)20(7-6-18-12-19(26-4)13-23(25)27-18)21(10-14)17-5-8-22(24)16(3)11-17/h5-11,18-19H,12-13H2,1-4H3/b7-6+/t18-,19-/m1/s1
InChIKeyPSZKUPIEYIROBL-LXORQPIJSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one (CID 73354437) is (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one is CO[C@H]1CC(=O)O[C@H](/C=C/c2c(C)cc(C)cc2-c2ccc(F)c(C)c2)C1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one?
The InChIKey is PSZKUPIEYIROBL-LXORQPIJSA-N. The full InChI is InChI=1S/C23H25FO3/c1-14-9-15(2)20(7-6-18-12-19(26-4)13-23(25)27-18)21(10-14)17-5-8-22(24)16(3)11-17/h5-11,18-19H,12-13H2,1-4H3/b7-6+/t18-,19-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one has a molecular weight of 368.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one is sourced from PubChem (CID 73354437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).