5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene

C24H19F5O2 — CID 134222318

IUPAC5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(OCF)c(F)c3)cc2)cc1
InChIInChI=1S/C24H19F5O2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28,29)31-20-13-21(26)23(30-15-25)22(27)14-20/h2,5-14H,1,3-4,15H2
InChIKeyHDMYJSWCJCWUAM-UHFFFAOYSA-N
MW434.40 g/mol
LogP7.18
Rot. Bonds9

About 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene

5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (PubChem CID 134222318) has the molecular formula C24H19F5O2 and a molecular weight of 434.40 g/mol. Its IUPAC name is 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.

Molecular Properties

Compound Name5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
PubChem CID134222318
Molecular FormulaC24H19F5O2
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Name5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(OCF)c(F)c3)cc2)cc1
InChIInChI=1S/C24H19F5O2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28,29)31-20-13-21(26)23(30-15-25)22(27)14-20/h2,5-14H,1,3-4,15H2
InChIKeyHDMYJSWCJCWUAM-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222398
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 59328303
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180015
5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine
CID 129037496
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037405

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The IUPAC name of 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (CID 134222318) is 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.
What is the SMILES notation for 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The canonical SMILES for 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is C=CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(OCF)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The InChIKey is HDMYJSWCJCWUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5O2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28,29)31-20-13-21(26)23(30-15-25)22(27)14-20/h2,5-14H,1,3-4,15H2.
What are the key properties of 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene has a molecular weight of 434.40 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is sourced from PubChem (CID 134222318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).