4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene

C31H21F9O2 — CID 126626790

IUPAC4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(OC(F)(F)C(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H21F9O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-12-23(25(32)15-20)21-10-13-24(26(33)16-21)30(37,38)41-22-11-14-28(27(34)17-22)42-31(39,40)29(35)36/h2,5-17,29H,1,3-4H2
InChIKeyYSJJCHNYMJZFJI-UHFFFAOYSA-N
MW596.49 g/mol
LogP9.92
Rot. Bonds11

About 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene

4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene (PubChem CID 126626790) has the molecular formula C31H21F9O2 and a molecular weight of 596.49 g/mol. Its IUPAC name is 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
PubChem CID126626790
Molecular FormulaC31H21F9O2
Molecular Weight596.49 g/mol
Exact Mass596.14
IUPAC Name4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(OC(F)(F)C(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H21F9O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-12-23(25(32)15-20)21-10-13-24(26(33)16-21)30(37,38)41-22-11-14-28(27(34)17-22)42-31(39,40)29(35)36/h2,5-17,29H,1,3-4H2
InChIKeyYSJJCHNYMJZFJI-UHFFFAOYSA-N
XLogP9.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329770
5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037337
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129037454
4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 59328863
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 59329592
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329366
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene
CID 59328546

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene?
The IUPAC name of 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene (CID 126626790) is 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene.
What is the SMILES notation for 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene?
The canonical SMILES for 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene is C=CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(OC(F)(F)C(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene?
The InChIKey is YSJJCHNYMJZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F9O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-12-23(25(32)15-20)21-10-13-24(26(33)16-21)30(37,38)41-22-11-14-28(27(34)17-22)42-31(39,40)29(35)36/h2,5-17,29H,1,3-4H2.
What are the key properties of 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene?
4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene has a molecular weight of 596.49 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene is sourced from PubChem (CID 126626790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).