5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C25H14F8O — CID 129037327

IUPAC5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESC=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H14F8O/c1-2-3-4-14-5-7-16(18(26)9-14)8-6-15-10-19(27)23(20(28)11-15)25(32,33)34-17-12-21(29)24(31)22(30)13-17/h2,5,7,9-13H,1,3-4H2
InChIKeySPUWMHNVWWQPBP-UHFFFAOYSA-N
MW482.37 g/mol
LogP7.17
Rot. Bonds6

About 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 129037327) has the molecular formula C25H14F8O and a molecular weight of 482.37 g/mol. Its IUPAC name is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
PubChem CID129037327
Molecular FormulaC25H14F8O
Molecular Weight482.37 g/mol
Exact Mass482.09
IUPAC Name5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESC=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H14F8O/c1-2-3-4-14-5-7-16(18(26)9-14)8-6-15-10-19(27)23(20(28)11-15)25(32,33)34-17-12-21(29)24(31)22(30)13-17/h2,5,7,9-13H,1,3-4H2
InChIKeySPUWMHNVWWQPBP-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-(3-chloro-4,5-difluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037120
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 129037440
5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037405
5-but-3-enyl-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037578
2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 129036323
5-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036864
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 129036819
2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 129036450
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 129037327) is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The InChIKey is SPUWMHNVWWQPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F8O/c1-2-3-4-14-5-7-16(18(26)9-14)8-6-15-10-19(27)23(20(28)11-15)25(32,33)34-17-12-21(29)24(31)22(30)13-17/h2,5,7,9-13H,1,3-4H2.
What are the key properties of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 482.37 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).