6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene

C28H18F8O — CID 118894652

IUPAC6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
SMILESC/C=C/CCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c4c(F)c(F)c(F)cc4c3)cc2)c(F)c1F
InChIInChI=1S/C28H18F8O/c1-2-3-4-5-16-8-11-20(25(32)24(16)31)15-6-9-18(10-7-15)28(35,36)37-19-12-17-13-22(30)26(33)27(34)23(17)21(29)14-19/h2-3,6-14H,4-5H2,1H3/b3-2+
InChIKeyNDXPHVXGELEZPP-NSCUHMNNSA-N
MW522.44 g/mol
LogP8.98
Rot. Bonds7

About 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene

6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 118894652) has the molecular formula C28H18F8O and a molecular weight of 522.44 g/mol. Its IUPAC name is 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
PubChem CID118894652
Molecular FormulaC28H18F8O
Molecular Weight522.44 g/mol
Exact Mass522.12
IUPAC Name6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
SMILESC/C=C/CCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c4c(F)c(F)c(F)cc4c3)cc2)c(F)c1F
InChIInChI=1S/C28H18F8O/c1-2-3-4-5-16-8-11-20(25(32)24(16)31)15-6-9-18(10-7-15)28(35,36)37-19-12-17-13-22(30)26(33)27(34)23(17)21(29)14-19/h2-3,6-14H,4-5H2,1H3/b3-2+
InChIKeyNDXPHVXGELEZPP-NSCUHMNNSA-N
XLogP8.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 58.98
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'}

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Related Compounds

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118894647
1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 135223820
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 118601337
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
CID 118601468
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
6-[2-[4-(2,3-difluoro-4-propylphenyl)phenoxy]-1,1-difluoroethoxy]-1,2,3-trifluoronaphthalene
CID 118858748
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1,3,8-trifluoro-6-[4-[(E)-pent-3-enyl]phenyl]-2-(trifluoromethyl)naphthalene
CID 139856237
6-[2-[4-[(2,3-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]ethyl]-1,2,3,8-tetrafluoronaphthalene
CID 118894608
1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 135223779

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene (CID 118894652) is 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene is C/C=C/CCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c4c(F)c(F)c(F)cc4c3)cc2)c(F)c1F.
What is the InChIKey of 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is NDXPHVXGELEZPP-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H18F8O/c1-2-3-4-5-16-8-11-20(25(32)24(16)31)15-6-9-18(10-7-15)28(35,36)37-19-12-17-13-22(30)26(33)27(34)23(17)21(29)14-19/h2-3,6-14H,4-5H2,1H3/b3-2+.
What are the key properties of 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 522.44 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 118894652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).