2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane

C30H27F7O2 — CID 59247139

IUPAC2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C30H27F7O2/c1-2-3-4-5-18-16-38-29(39-17-18)20-8-6-19(7-9-20)21-12-26(33)28(27(34)13-21)22-14-24(31)23(25(32)15-22)10-11-30(35,36)37/h6-15,18,29H,2-5,16-17H2,1H3/b11-10+
InChIKeyXVFFIXBZIXEXTL-ZHACJKMWSA-N
MW552.53 g/mol
LogP9.39
Rot. Bonds8

About 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane

2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane (PubChem CID 59247139) has the molecular formula C30H27F7O2 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
PubChem CID59247139
Molecular FormulaC30H27F7O2
Molecular Weight552.53 g/mol
Exact Mass552.19
IUPAC Name2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C30H27F7O2/c1-2-3-4-5-18-16-38-29(39-17-18)20-8-6-19(7-9-20)21-12-26(33)28(27(34)13-21)22-14-24(31)23(25(32)15-22)10-11-30(35,36)37/h6-15,18,29H,2-5,16-17H2,1H3/b11-10+
InChIKeyXVFFIXBZIXEXTL-ZHACJKMWSA-N
XLogP9.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Triphenyl-1,3-dioxane
CID 568919
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844
2-(4-Propan-2-ylphenyl)-1,3-dioxane
CID 242146
2-(3,4,5-Trifluorophenyl)-5-pentyl-1,3-dioxane
CID 15176851
3DxtFB
CID 118634225
2DxtFB
CID 118634230
3DxteFB
CID 118640020
4-Ethyl-1-(2'-fluoro-4''-propyl-[1,1':4',1''-terphenyl]-4-yl)-2,6-dioxabicyclo[2.2.2]octane
CID 118640087
Orthobenzoic acid, p-(trifluoromethyl)-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175733
5beta-Butyl-2alpha-[4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-2,3',5'-trifluorobiphenyl-4-yl]-1,3-dioxane
CID 58362062

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane (CID 59247139) is 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
The InChIKey is XVFFIXBZIXEXTL-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H27F7O2/c1-2-3-4-5-18-16-38-29(39-17-18)20-8-6-19(7-9-20)21-12-26(33)28(27(34)13-21)22-14-24(31)23(25(32)15-22)10-11-30(35,36)37/h6-15,18,29H,2-5,16-17H2,1H3/b11-10+.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane has a molecular weight of 552.53 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59247139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).