(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one

C21H21Cl2FO4 — CID 71451000

IUPAC(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCCc2c(Cl)cc(Cl)cc2COc2ccc(F)cc2)O1
InChIInChI=1S/C21H21Cl2FO4/c22-14-8-13(12-27-17-6-4-15(24)5-7-17)19(20(23)9-14)3-1-2-18-10-16(25)11-21(26)28-18/h4-9,16,18,25H,1-3,10-12H2/t16-,18-/m1/s1
InChIKeyLWSQFTPUGSICLX-SJLPKXTDSA-N
MW427.30 g/mol
LogP5.10
Rot. Bonds7

About (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one (PubChem CID 71451000) has the molecular formula C21H21Cl2FO4 and a molecular weight of 427.30 g/mol. Its IUPAC name is (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
PubChem CID71451000
Molecular FormulaC21H21Cl2FO4
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCCc2c(Cl)cc(Cl)cc2COc2ccc(F)cc2)O1
InChIInChI=1S/C21H21Cl2FO4/c22-14-8-13(12-27-17-6-4-15(24)5-7-17)19(20(23)9-14)3-1-2-18-10-16(25)11-21(26)28-18/h4-9,16,18,25H,1-3,10-12H2/t16-,18-/m1/s1
InChIKeyLWSQFTPUGSICLX-SJLPKXTDSA-N
XLogP5.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 15095033
(4R,6R)-6-[2-[2,4-dichloro-6-(4-fluorophenyl)phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13476848
(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
CID 67708270
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54071044
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethyl]-4-hydroxyoxan-2-one
CID 57159253
6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349749
(4R,6S)-6-[[2-[1-cyclohexyl-3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349748
4-[(4-fluorophenoxy)methyl]-3-methylphenol
CID 117219687
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
(4S,6S)-6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 70360233
1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
CID 68800563

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one (CID 71451000) is (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](CCCc2c(Cl)cc(Cl)cc2COc2ccc(F)cc2)O1.
What is the InChIKey of (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one?
The InChIKey is LWSQFTPUGSICLX-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H21Cl2FO4/c22-14-8-13(12-27-17-6-4-15(24)5-7-17)19(20(23)9-14)3-1-2-18-10-16(25)11-21(26)28-18/h4-9,16,18,25H,1-3,10-12H2/t16-,18-/m1/s1.
What are the key properties of (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one has a molecular weight of 427.30 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 71451000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).