acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane

C28H33F4N — CID 144777179

IUPACacetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane
SMILESC#C.C/C(C#N)=C(\C)c1cc(C)cc(Cc2cc(C(C)(F)F)cc(C(C)(F)F)c2)c1.CCC
InChIInChI=1S/C23H23F4N.C3H8.C2H2/c1-14-6-17(9-19(7-14)16(3)15(2)13-28)8-18-10-20(22(4,24)25)12-21(11-18)23(5,26)27;1-3-2;1-2/h6-7,9-12H,8H2,1-5H3;3H2,1-2H3;1-2H/b16-15-;;
InChIKeyALPABBVMNVPQRF-NDXGFPCWSA-N
MW459.57 g/mol
LogP8.79
Rot. Bonds5

About acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane

acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane (PubChem CID 144777179) has the molecular formula C28H33F4N and a molecular weight of 459.57 g/mol. Its IUPAC name is acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane.

Molecular Properties

Compound Nameacetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane
PubChem CID144777179
Molecular FormulaC28H33F4N
Molecular Weight459.57 g/mol
Exact Mass459.25
IUPAC Nameacetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane
SMILESC#C.C/C(C#N)=C(\C)c1cc(C)cc(Cc2cc(C(C)(F)F)cc(C(C)(F)F)c2)c1.CCC
InChIInChI=1S/C23H23F4N.C3H8.C2H2/c1-14-6-17(9-19(7-14)16(3)15(2)13-28)8-18-10-20(22(4,24)25)12-21(11-18)23(5,26)27;1-3-2;1-2/h6-7,9-12H,8H2,1-5H3;3H2,1-2H3;1-2H/b16-15-;;
InChIKeyALPABBVMNVPQRF-NDXGFPCWSA-N
XLogP8.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane?
The IUPAC name of acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane (CID 144777179) is acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane.
What is the SMILES notation for acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane?
The canonical SMILES for acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane is C#C.C/C(C#N)=C(\C)c1cc(C)cc(Cc2cc(C(C)(F)F)cc(C(C)(F)F)c2)c1.CCC.
What is the InChIKey of acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane?
The InChIKey is ALPABBVMNVPQRF-NDXGFPCWSA-N. The full InChI is InChI=1S/C23H23F4N.C3H8.C2H2/c1-14-6-17(9-19(7-14)16(3)15(2)13-28)8-18-10-20(22(4,24)25)12-21(11-18)23(5,26)27;1-3-2;1-2/h6-7,9-12H,8H2,1-5H3;3H2,1-2H3;1-2H/b16-15-;;.
What are the key properties of acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane?
acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane has a molecular weight of 459.57 g/mol, XLogP of 8.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane is sourced from PubChem (CID 144777179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).