2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol

C21H21F3O3 — CID 145233817

IUPAC2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol
SMILESCCC1CC(O)CC(Oc2c(F)cc(F)cc2/C=C/c2ccc(F)cc2)O1
InChIInChI=1S/C21H21F3O3/c1-2-18-11-17(25)12-20(26-18)27-21-14(9-16(23)10-19(21)24)6-3-13-4-7-15(22)8-5-13/h3-10,17-18,20,25H,2,11-12H2,1H3/b6-3+
InChIKeyBDCBOAVYQOHUET-ZZXKWVIFSA-N
MW378.39 g/mol
LogP4.93
Rot. Bonds5

About 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol

2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol (PubChem CID 145233817) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol.

Molecular Properties

Compound Name2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol
PubChem CID145233817
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol
SMILESCCC1CC(O)CC(Oc2c(F)cc(F)cc2/C=C/c2ccc(F)cc2)O1
InChIInChI=1S/C21H21F3O3/c1-2-18-11-17(25)12-20(26-18)27-21-14(9-16(23)10-19(21)24)6-3-13-4-7-15(22)8-5-13/h3-10,17-18,20,25H,2,11-12H2,1H3/b6-3+
InChIKeyBDCBOAVYQOHUET-ZZXKWVIFSA-N
XLogP4.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-(4-methylphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]naphthalen-1-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(E)-2-(4-methylphenyl)ethenyl]naphthalen-1-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-methylphenyl)ethenyl]naphthalen-2-yl]oxyoxane-3,4,5-triol
CID 158662399
1-[2-[2-(4-fluorophenyl)ethenyl]-5-methoxyphenyl]propan-2-one
CID 67935753
[4-fluoro-2-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]methanol
CID 86725608
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate
CID 145233829
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide
CID 164565004
3-[2-(4-fluorophenyl)ethenyl]-4-methoxybenzamide
CID 67002282
4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile
CID 126545234
6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid
CID 175426397
(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol
CID 134423122
1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
CID 170499449
4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
CID 170478645

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol?
The IUPAC name of 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol (CID 145233817) is 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol.
What is the SMILES notation for 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol?
The canonical SMILES for 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol is CCC1CC(O)CC(Oc2c(F)cc(F)cc2/C=C/c2ccc(F)cc2)O1.
What is the InChIKey of 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol?
The InChIKey is BDCBOAVYQOHUET-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-2-18-11-17(25)12-20(26-18)27-21-14(9-16(23)10-19(21)24)6-3-13-4-7-15(22)8-5-13/h3-10,17-18,20,25H,2,11-12H2,1H3/b6-3+.
What are the key properties of 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol?
2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol has a molecular weight of 378.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-6-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]-6-ethyloxan-4-ol is sourced from PubChem (CID 145233817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).