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

C21H20ClFO3 — CID 73346882

IUPAC(4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(Cl)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H20ClFO3/c1-12-7-18(14-3-6-20(23)13(2)9-14)17(19(22)8-12)5-4-16-10-15(24)11-21(25)26-16/h3-9,15-16,24H,10-11H2,1-2H3/b5-4+/t15-,16-/m1/s1
InChIKeyMXPBKVOBCGEMAO-FZZYSBJUSA-N
MW374.84 g/mol
LogP4.84
Rot. Bonds3

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

(4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73346882) has the molecular formula C21H20ClFO3 and a molecular weight of 374.84 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73346882
Molecular FormulaC21H20ClFO3
Molecular Weight374.84 g/mol
Exact Mass374.11
IUPAC Name(4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(Cl)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H20ClFO3/c1-12-7-18(14-3-6-20(23)13(2)9-14)17(19(22)8-12)5-4-16-10-15(24)11-21(25)26-16/h3-9,15-16,24H,10-11H2,1-2H3/b5-4+/t15-,16-/m1/s1
InChIKeyMXPBKVOBCGEMAO-FZZYSBJUSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.84
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-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73346882) is (4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(Cl)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-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is MXPBKVOBCGEMAO-FZZYSBJUSA-N. The full InChI is InChI=1S/C21H20ClFO3/c1-12-7-18(14-3-6-20(23)13(2)9-14)17(19(22)8-12)5-4-16-10-15(24)11-21(25)26-16/h3-9,15-16,24H,10-11H2,1-2H3/b5-4+/t15-,16-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 374.84 g/mol, XLogP of 4.84, 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-chloro-6-(4-fluoro-3-methylphenyl)-4-methylphenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73346882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).