(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one

C22H24ClFO5 — CID 15095033

IUPAC(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1cc(Cl)cc(CCCOc2ccc(F)cc2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C22H24ClFO5/c1-14-9-16(23)10-15(3-2-8-27-19-6-4-17(24)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3/t18-,20+/m1/s1
InChIKeyWONQEYZVAUFFQT-QUCCMNQESA-N
MW422.88 g/mol
LogP4.24
Rot. Bonds8

About (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one (PubChem CID 15095033) has the molecular formula C22H24ClFO5 and a molecular weight of 422.88 g/mol. Its IUPAC name is (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
PubChem CID15095033
Molecular FormulaC22H24ClFO5
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1cc(Cl)cc(CCCOc2ccc(F)cc2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C22H24ClFO5/c1-14-9-16(23)10-15(3-2-8-27-19-6-4-17(24)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3/t18-,20+/m1/s1
InChIKeyWONQEYZVAUFFQT-QUCCMNQESA-N
XLogP4.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
CID 71451000
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
(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349923
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[2-[3-(4-fluorophenoxy)propyl]-4-methyl-6-prop-2-enylphenoxy]methyl]oxan-2-one
CID 131843859
(4R,6S)-6-[[2-[bis(3-fluoro-4-methylphenyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
CID 70349602
(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
ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
CID 11482939
6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70414341
[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 7931070
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54071044

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one (CID 15095033) is (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one is Cc1cc(Cl)cc(CCCOc2ccc(F)cc2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The InChIKey is WONQEYZVAUFFQT-QUCCMNQESA-N. The full InChI is InChI=1S/C22H24ClFO5/c1-14-9-16(23)10-15(3-2-8-27-19-6-4-17(24)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3/t18-,20+/m1/s1.
What are the key properties of (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one has a molecular weight of 422.88 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 15095033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).