4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene

C26H24ClF3O — CID 140995550

IUPAC4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
SMILESCC(C)(C)C(C(F)=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClF3O/c1-26(2,3)24(18-10-12-19(27)13-11-18)25(30)22(29)15-17-9-14-21(28)23(16-17)31-20-7-5-4-6-8-20/h4-14,16,24H,15H2,1-3H3
InChIKeyIMHKSNQMZWHRAZ-UHFFFAOYSA-N
MW444.92 g/mol
LogP8.79
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene

4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene (PubChem CID 140995550) has the molecular formula C26H24ClF3O and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
PubChem CID140995550
Molecular FormulaC26H24ClF3O
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
SMILESCC(C)(C)C(C(F)=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClF3O/c1-26(2,3)24(18-10-12-19(27)13-11-18)25(30)22(29)15-17-9-14-21(28)23(16-17)31-20-7-5-4-6-8-20/h4-14,16,24H,15H2,1-3H3
InChIKeyIMHKSNQMZWHRAZ-UHFFFAOYSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-(4-chlorophenyl)-4,5-difluoro-6-(3-phenoxyphenyl)hex-4-en-1-ol
CID 59032878
2-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 11397324
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
CID 54171440
(2R,3S)-3-acetyloxy-2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-methylbutanoic acid
CID 70125450
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate
CID 14718862
(4-fluoro-3-phenoxyphenyl)methyl-triphenylphosphanium
CID 19754847
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
cyclopropyl 2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 70013522
1-[1-(4-chlorophenyl)cycloprop-2-en-1-yl]-3-(4-fluoro-3-phenoxyphenyl)propan-2-ol
CID 152746808
(2R,3R)-2-[(2S)-2-(4-chlorophenyl)-2-cyclopropylethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 154452581

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene (CID 140995550) is 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene is CC(C)(C)C(C(F)=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is IMHKSNQMZWHRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3O/c1-26(2,3)24(18-10-12-19(27)13-11-18)25(30)22(29)15-17-9-14-21(28)23(16-17)31-20-7-5-4-6-8-20/h4-14,16,24H,15H2,1-3H3.
What are the key properties of 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene?
4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 444.92 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 140995550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).