tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene

C46H52F8O4 — CID 157453957

IUPACtris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F
InChIInChI=1S/3C12H14F2O.C10H10F2O/c3*1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14;1-3-6-13-8-5-4-7(2)9(11)10(8)12/h3*4-7H,3,8H2,1-2H3;3-5H,1,6H2,2H3/b3*5-4-;
InChIKeyBTCZEVJATOVPRZ-VNGPFPIXSA-N
MW820.90 g/mol
LogP13.69
Rot. Bonds15

About tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene

tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene (PubChem CID 157453957) has the molecular formula C46H52F8O4 and a molecular weight of 820.90 g/mol. Its IUPAC name is tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene.

Molecular Properties

Compound Nametris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene
PubChem CID157453957
Molecular FormulaC46H52F8O4
Molecular Weight820.90 g/mol
Exact Mass820.37
IUPAC Nametris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F
InChIInChI=1S/3C12H14F2O.C10H10F2O/c3*1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14;1-3-6-13-8-5-4-7(2)9(11)10(8)12/h3*4-7H,3,8H2,1-2H3;3-5H,1,6H2,2H3/b3*5-4-;
InChIKeyBTCZEVJATOVPRZ-VNGPFPIXSA-N
XLogP13.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-2,3-difluoro-4-[(Z)-pent-2-enoxy]benzene
CID 126583756
1-(2,2-difluorobutoxy)-2,3-difluoro-4-prop-2-enoxybenzene
CID 153282338
2,3-difluoro-1-(2-fluorobutoxy)-4-prop-2-enoxybenzene
CID 153282355
1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 118191628
1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene
CID 170380762
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 88998471
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870126
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
1-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67748684
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-methylpyrimidine
CID 143773181
1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 141431831
2-(2,3-difluoro-4-methylphenyl)-3,3,4,5-tetrafluoro-6-prop-2-enoxy-1,2-dihydroindene
CID 87664176

Frequently Asked Questions

What is the IUPAC name of tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene?
The IUPAC name of tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene (CID 157453957) is tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene.
What is the SMILES notation for tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene?
The canonical SMILES for tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene is C=CCOc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.CC/C=C\COc1ccc(C)c(F)c1F.
What is the InChIKey of tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene?
The InChIKey is BTCZEVJATOVPRZ-VNGPFPIXSA-N. The full InChI is InChI=1S/3C12H14F2O.C10H10F2O/c3*1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14;1-3-6-13-8-5-4-7(2)9(11)10(8)12/h3*4-7H,3,8H2,1-2H3;3-5H,1,6H2,2H3/b3*5-4-;.
What are the key properties of tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene?
tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene has a molecular weight of 820.90 g/mol, XLogP of 13.69, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-difluoro-1-methyl-4-[(Z)-pent-2-enoxy]benzene);2,3-difluoro-1-methyl-4-prop-2-enoxybenzene is sourced from PubChem (CID 157453957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).