5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C24H15F9O2 — CID 123268621

IUPAC5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCOCC(F)=C(F)c1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H15F9O2/c1-34-12-20(27)22(28)14-2-6-16(7-3-14)24(32,33)35-17-8-4-13(5-9-17)15-10-18(25)21(19(26)11-15)23(29,30)31/h2-11H,12H2,1H3
InChIKeyXWESXYJJKLIAIK-UHFFFAOYSA-N
MW506.36 g/mol
LogP8.03
Rot. Bonds7

About 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 123268621) has the molecular formula C24H15F9O2 and a molecular weight of 506.36 g/mol. Its IUPAC name is 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID123268621
Molecular FormulaC24H15F9O2
Molecular Weight506.36 g/mol
Exact Mass506.09
IUPAC Name5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCOCC(F)=C(F)c1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H15F9O2/c1-34-12-20(27)22(28)14-2-6-16(7-3-14)24(32,33)35-17-8-4-13(5-9-17)15-10-18(25)21(19(26)11-15)23(29,30)31/h2-11H,12H2,1H3
InChIKeyXWESXYJJKLIAIK-UHFFFAOYSA-N
XLogP8.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 123268621) is 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene is COCC(F)=C(F)c1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is XWESXYJJKLIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F9O2/c1-34-12-20(27)22(28)14-2-6-16(7-3-14)24(32,33)35-17-8-4-13(5-9-17)15-10-18(25)21(19(26)11-15)23(29,30)31/h2-11H,12H2,1H3.
What are the key properties of 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 506.36 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 123268621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).