6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C28H15F7O — CID 162572499

IUPAC6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESC=Cc1ccc(-c2ccc(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C28H15F7O/c1-2-17-3-5-18(6-4-17)19-7-9-21(10-8-19)28(34,35)36-22-11-12-23-20(15-22)16-25(29)24(26(23)30)13-14-27(31,32)33/h2-12,15-16H,1H2
InChIKeyXBGDIQZULMXNQG-UHFFFAOYSA-N
MW500.41 g/mol
LogP8.47
Rot. Bonds5

About 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 162572499) has the molecular formula C28H15F7O and a molecular weight of 500.41 g/mol. Its IUPAC name is 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID162572499
Molecular FormulaC28H15F7O
Molecular Weight500.41 g/mol
Exact Mass500.10
IUPAC Name6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESC=Cc1ccc(-c2ccc(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C28H15F7O/c1-2-17-3-5-18(6-4-17)19-7-9-21(10-8-19)28(34,35)36-22-11-12-23-20(15-22)16-25(29)24(26(23)30)13-14-27(31,32)33/h2-12,15-16H,1H2
InChIKeyXBGDIQZULMXNQG-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468373
2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane
CID 145389449
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 138459056
2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
CID 138468125
6-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459065
6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468370
6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459210
2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine
CID 138468168
6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468367
6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138458336
2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane
CID 138458804
6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468414

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 162572499) is 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is C=Cc1ccc(-c2ccc(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)cc1.
What is the InChIKey of 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is XBGDIQZULMXNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F7O/c1-2-17-3-5-18(6-4-17)19-7-9-21(10-8-19)28(34,35)36-22-11-12-23-20(15-22)16-25(29)24(26(23)30)13-14-27(31,32)33/h2-12,15-16H,1H2.
What are the key properties of 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 500.41 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-ethenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 162572499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).