2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C26H22F4O2 — CID 151633281

IUPAC2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2F)cc1
InChIInChI=1S/C26H22F4O2/c1-2-3-4-17-31-22-14-10-21(11-15-22)24-16-9-20(18-25(24)27)6-5-19-7-12-23(13-8-19)32-26(28,29)30/h7-16,18H,2-4,17H2,1H3
InChIKeyQQYZYOXCHKNROI-UHFFFAOYSA-N
MW442.45 g/mol
LogP7.36
Rot. Bonds7

About 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 151633281) has the molecular formula C26H22F4O2 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID151633281
Molecular FormulaC26H22F4O2
Molecular Weight442.45 g/mol
Exact Mass442.16
IUPAC Name2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2F)cc1
InChIInChI=1S/C26H22F4O2/c1-2-3-4-17-31-22-14-10-21(11-15-22)24-16-9-20(18-25(24)27)6-5-19-7-12-23(13-8-19)32-26(28,29)30/h7-16,18H,2-4,17H2,1H3
InChIKeyQQYZYOXCHKNROI-UHFFFAOYSA-N
XLogP7.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 151633281) is 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCCCCOc1ccc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2F)cc1.
What is the InChIKey of 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is QQYZYOXCHKNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O2/c1-2-3-4-17-31-22-14-10-21(11-15-22)24-16-9-20(18-25(24)27)6-5-19-7-12-23(13-8-19)32-26(28,29)30/h7-16,18H,2-4,17H2,1H3.
What are the key properties of 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 442.45 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 151633281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).