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

C22H23FO3 — CID 6439709

IUPAC(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H23FO3/c1-13-8-14(2)19(6-5-18-11-17(24)12-22(25)26-18)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24H,11-12H2,1-3H3/b6-5+/t17-,18-/m1/s1
InChIKeyBNIBDNOALUGLCI-PJHKVULZSA-N
MW354.42 g/mol
LogP4.50
Rot. Bonds3

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

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 6439709) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID6439709
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H23FO3/c1-13-8-14(2)19(6-5-18-11-17(24)12-22(25)26-18)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24H,11-12H2,1-3H3/b6-5+/t17-,18-/m1/s1
InChIKeyBNIBDNOALUGLCI-PJHKVULZSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
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-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (CID 6439709) is (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-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-hydroxyoxan-2-one?
The InChIKey is BNIBDNOALUGLCI-PJHKVULZSA-N. The full InChI is InChI=1S/C22H23FO3/c1-13-8-14(2)19(6-5-18-11-17(24)12-22(25)26-18)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24H,11-12H2,1-3H3/b6-5+/t17-,18-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 354.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 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-hydroxyoxan-2-one is sourced from PubChem (CID 6439709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).