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

C20H17Cl2FO4 — CID 73345351

IUPAC(4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(OCc3ccc(F)cc3)cc2Cl)O1
InChIInChI=1S/C20H17Cl2FO4/c21-18-9-16(26-11-12-1-3-13(23)4-2-12)10-19(22)17(18)6-5-15-7-14(24)8-20(25)27-15/h1-6,9-10,14-15,24H,7-8,11H2/b6-5+/t14-,15-/m1/s1
InChIKeyBMVBROIFZTXUMR-XEVLESSRSA-N
MW411.26 g/mol
LogP4.79
Rot. Bonds5

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

(4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73345351) has the molecular formula C20H17Cl2FO4 and a molecular weight of 411.26 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73345351
Molecular FormulaC20H17Cl2FO4
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name(4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(OCc3ccc(F)cc3)cc2Cl)O1
InChIInChI=1S/C20H17Cl2FO4/c21-18-9-16(26-11-12-1-3-13(23)4-2-12)10-19(22)17(18)6-5-15-7-14(24)8-20(25)27-15/h1-6,9-10,14-15,24H,7-8,11H2/b6-5+/t14-,15-/m1/s1
InChIKeyBMVBROIFZTXUMR-XEVLESSRSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6R)-6-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl]-4-hydroxyoxan-2-one
CID 13186026
(4R,6R)-6-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13186038
6-[2-(2-Benzyloxy-4,6-dichloro-phenyl)-vinyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 70431406
3-[4-[(6-Chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]-2-fluorophenyl]propanoic acid
CID 145981771
(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
CID 44285668
(4R,6R)-6-[2-[2,4-dichloro-6-(phenoxymethyl)phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13553219
6-[2-(2,4-Dichloro-6-phenoxy-phenyl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44291741
6-[2-(2,4-Dichloro-6-cyclohexylmethoxy-phenyl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44291743
6-{2-[2,4-Dichloro-6-(3-fluoro-benzyloxy)-phenyl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44291874
6-{2-[2,4-Dichloro-6-(2-fluoro-benzyloxy)-phenyl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44292103
(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
CID 71451000
6-{2-[2,4-Dichloro-6-(3-fluoro-benzyloxy)-phenyl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73345347

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one (CID 73345351) is (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(OCc3ccc(F)cc3)cc2Cl)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is BMVBROIFZTXUMR-XEVLESSRSA-N. The full InChI is InChI=1S/C20H17Cl2FO4/c21-18-9-16(26-11-12-1-3-13(23)4-2-12)10-19(22)17(18)6-5-15-7-14(24)8-20(25)27-15/h1-6,9-10,14-15,24H,7-8,11H2/b6-5+/t14-,15-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2,6-dichloro-4-[(4-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-[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73345351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).