4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene

C25H21F3O2 — CID 88645604

IUPAC4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H21F3O2/c1-2-19(20-12-14-22(15-13-20)30-25(27)28)8-6-7-18-11-16-23(26)24(17-18)29-21-9-4-3-5-10-21/h1,3-5,9-17,19,25H,6-8H2
InChIKeyAMXSZEVQOMDELS-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.96
Rot. Bonds9

About 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene

4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene (PubChem CID 88645604) has the molecular formula C25H21F3O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
PubChem CID88645604
Molecular FormulaC25H21F3O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H21F3O2/c1-2-19(20-12-14-22(15-13-20)30-25(27)28)8-6-7-18-11-16-23(26)24(17-18)29-21-9-4-3-5-10-21/h1,3-5,9-17,19,25H,6-8H2
InChIKeyAMXSZEVQOMDELS-UHFFFAOYSA-N
XLogP6.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(difluoromethoxy)phenyl]hex-5-enyl]-1-fluoro-2-phenoxybenzene
CID 70412122
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene
CID 139633611
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
4-(4-cyclopropyl-5,5,5-trifluoropentyl)-1-fluoro-2-phenoxybenzene
CID 174257785
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[[2-[[4-(difluoromethoxy)phenoxy]methyl]-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 139691715
5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
CID 14278582
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene (CID 88645604) is 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene is C#CC(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is AMXSZEVQOMDELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O2/c1-2-19(20-12-14-22(15-13-20)30-25(27)28)8-6-7-18-11-16-23(26)24(17-18)29-21-9-4-3-5-10-21/h1,3-5,9-17,19,25H,6-8H2.
What are the key properties of 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 410.44 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 88645604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).