5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C31H19F7O — CID 129037337

IUPAC5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H19F7O/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-24(26(32)15-21)22-12-14-25(27(33)16-22)31(37,38)39-23-17-28(34)30(36)29(35)18-23/h2,5-8,11-18H,1,3-4H2
InChIKeyGHPZFHCQSRUQOF-UHFFFAOYSA-N
MW540.48 g/mol
LogP8.70
Rot. Bonds7

About 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 129037337) has the molecular formula C31H19F7O and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID129037337
Molecular FormulaC31H19F7O
Molecular Weight540.48 g/mol
Exact Mass540.13
IUPAC Name5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H19F7O/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-24(26(32)15-21)22-12-14-25(27(33)16-22)31(37,38)39-23-17-28(34)30(36)29(35)18-23/h2,5-8,11-18H,1,3-4H2
InChIKeyGHPZFHCQSRUQOF-UHFFFAOYSA-N
XLogP8.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 58.70
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-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129037454
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 134212584
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-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
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
4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
CID 126626790
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 129037017
6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
CID 146335240

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 129037337) is 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is C=CCCc1ccc(C#Cc2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is GHPZFHCQSRUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F7O/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-24(26(32)15-21)22-12-14-25(27(33)16-22)31(37,38)39-23-17-28(34)30(36)29(35)18-23/h2,5-8,11-18H,1,3-4H2.
What are the key properties of 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 540.48 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 129037337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).