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

C27H25F3O2 — CID 88645525

IUPAC4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H25F3O2/c1-3-27(4-2,21-13-15-23(16-14-21)32-26(29)30)18-8-9-20-12-17-24(28)25(19-20)31-22-10-6-5-7-11-22/h1,5-7,10-17,19,26H,4,8-9,18H2,2H3
InChIKeyKQGHVMQJRQCYFZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP7.52
Rot. Bonds10

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

4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene (PubChem CID 88645525) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
PubChem CID88645525
Molecular FormulaC27H25F3O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H25F3O2/c1-3-27(4-2,21-13-15-23(16-14-21)32-26(29)30)18-8-9-20-12-17-24(28)25(19-20)31-22-10-6-5-7-11-22/h1,5-7,10-17,19,26H,4,8-9,18H2,2H3
InChIKeyKQGHVMQJRQCYFZ-UHFFFAOYSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 57.52
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-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
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
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645604
2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
CID 88645524
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[4-[4-(difluoromethoxy)phenyl]hex-5-enyl]-1-fluoro-2-phenoxybenzene
CID 70412122
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
CID 88645937
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene (CID 88645525) is 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene is C#CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is KQGHVMQJRQCYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O2/c1-3-27(4-2,21-13-15-23(16-14-21)32-26(29)30)18-8-9-20-12-17-24(28)25(19-20)31-22-10-6-5-7-11-22/h1,5-7,10-17,19,26H,4,8-9,18H2,2H3.
What are the key properties of 4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 438.49 g/mol, XLogP of 7.52, 10 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]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 88645525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).