2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene

C26H21F3O2 — CID 123500089

IUPAC2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene
SMILESC=C(F)C=CC(=C)c1ccc(OCOc2ccc(-c3ccc(C)cc3)c(F)c2)cc1F
InChIInChI=1S/C26H21F3O2/c1-17-4-8-20(9-5-17)24-13-11-22(15-26(24)29)31-16-30-21-10-12-23(25(28)14-21)18(2)6-7-19(3)27/h4-15H,2-3,16H2,1H3
InChIKeyZSXOIFUJYRNLQJ-UHFFFAOYSA-N
MW422.45 g/mol
LogP7.41
Rot. Bonds8

About 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene

2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene (PubChem CID 123500089) has the molecular formula C26H21F3O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene.

Molecular Properties

Compound Name2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene
PubChem CID123500089
Molecular FormulaC26H21F3O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene
SMILESC=C(F)C=CC(=C)c1ccc(OCOc2ccc(-c3ccc(C)cc3)c(F)c2)cc1F
InChIInChI=1S/C26H21F3O2/c1-17-4-8-20(9-5-17)24-13-11-22(15-26(24)29)31-16-30-21-10-12-23(25(28)14-21)18(2)6-7-19(3)27/h4-15H,2-3,16H2,1H3
InChIKeyZSXOIFUJYRNLQJ-UHFFFAOYSA-N
XLogP7.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]-1-(4-methylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-[[4-(4-methylphenyl)phenoxy]methoxy]benzene;1-methyl-4-[4-[[4-(4-methylphenyl)phenoxy]methoxy]phenyl]benzene
CID 162217694
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
[3-fluoro-4-(4-methylphenyl)phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 153297127
1-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-4-ethoxy-2-fluorobenzene
CID 139790681
2-fluoro-4-[(3-methylphenyl)methoxy]-1-phenylbenzene
CID 3743776
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
CID 118027462
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
CID 3728544
2-(2-fluoro-4-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856467
2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane
CID 143980055
1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]ethanone
CID 103907370

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene?
The IUPAC name of 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene (CID 123500089) is 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene.
What is the SMILES notation for 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene?
The canonical SMILES for 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene is C=C(F)C=CC(=C)c1ccc(OCOc2ccc(-c3ccc(C)cc3)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene?
The InChIKey is ZSXOIFUJYRNLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O2/c1-17-4-8-20(9-5-17)24-13-11-22(15-26(24)29)31-16-30-21-10-12-23(25(28)14-21)18(2)6-7-19(3)27/h4-15H,2-3,16H2,1H3.
What are the key properties of 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene?
2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene has a molecular weight of 422.45 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(5-fluorohexa-1,3,5-trien-2-yl)-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]benzene is sourced from PubChem (CID 123500089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).