5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene

C24H13F7O2 — CID 129036243

IUPAC5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESC=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C24H13F7O2/c1-2-9-32-16-7-6-15(19(25)11-16)5-3-14-4-8-18(20(26)10-14)24(30,31)33-17-12-21(27)23(29)22(28)13-17/h2,4,6-8,10-13H,1,9H2
InChIKeyGFLXTFLNUSDXQO-UHFFFAOYSA-N
MW466.35 g/mol
LogP6.47
Rot. Bonds6

About 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene

5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 129036243) has the molecular formula C24H13F7O2 and a molecular weight of 466.35 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID129036243
Molecular FormulaC24H13F7O2
Molecular Weight466.35 g/mol
Exact Mass466.08
IUPAC Name5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESC=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C24H13F7O2/c1-2-9-32-16-7-6-15(19(25)11-16)5-3-14-4-8-18(20(26)10-14)24(30,31)33-17-12-21(27)23(29)22(28)13-17/h2,4,6-8,10-13H,1,9H2
InChIKeyGFLXTFLNUSDXQO-UHFFFAOYSA-N
XLogP6.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 129036686
5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
CID 129036345
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129036251
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 129037360
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859616
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327
5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037337
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858896

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene (CID 129036243) is 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene is C=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is GFLXTFLNUSDXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F7O2/c1-2-9-32-16-7-6-15(19(25)11-16)5-3-14-4-8-18(20(26)10-14)24(30,31)33-17-12-21(27)23(29)22(28)13-17/h2,4,6-8,10-13H,1,9H2.
What are the key properties of 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 466.35 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 129036243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).