1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene

C27H25F5 — CID 58953241

IUPAC1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(/C=C/CCc2ccc(-c3ccc(C)c(C(F)F)c3F)cc2)c(F)c1F
InChIInChI=1S/C27H25F5/c1-3-6-20-14-15-21(25(29)24(20)28)8-5-4-7-18-10-12-19(13-11-18)22-16-9-17(2)23(26(22)30)27(31)32/h5,8-16,27H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyYCIGNBQWOKEQGX-VMPITWQZSA-N
MW444.49 g/mol
LogP8.62
Rot. Bonds8

About 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene

1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene (PubChem CID 58953241) has the molecular formula C27H25F5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene
PubChem CID58953241
Molecular FormulaC27H25F5
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(/C=C/CCc2ccc(-c3ccc(C)c(C(F)F)c3F)cc2)c(F)c1F
InChIInChI=1S/C27H25F5/c1-3-6-20-14-15-21(25(29)24(20)28)8-5-4-7-18-10-12-19(13-11-18)22-16-9-17(2)23(26(22)30)27(31)32/h5,8-16,27H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyYCIGNBQWOKEQGX-VMPITWQZSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 77470915
1-[4-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
CID 58953424
1-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 88997553
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]-2-(4-propylphenyl)ethanone
CID 58953388
2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
CID 159123945
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490
3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene
CID 58953282

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene (CID 58953241) is 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(/C=C/CCc2ccc(-c3ccc(C)c(C(F)F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is YCIGNBQWOKEQGX-VMPITWQZSA-N. The full InChI is InChI=1S/C27H25F5/c1-3-6-20-14-15-21(25(29)24(20)28)8-5-4-7-18-10-12-19(13-11-18)22-16-9-17(2)23(26(22)30)27(31)32/h5,8-16,27H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene?
1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 444.49 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 58953241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).