dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate

C18H20F3NO6S — CID 166444379

IUPACdimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESCCc1cccc(CC(=C/C(=O)OC)/C=C/C(=O)OC)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO6S/c1-4-13-6-5-7-14(17(13)22-29(25,26)18(19,20)21)10-12(11-16(24)28-3)8-9-15(23)27-2/h5-9,11,22H,4,10H2,1-3H3/b9-8+,12-11+
InChIKeyJXPSKILAYVDVSZ-MVKOLZDDSA-N
MW435.42 g/mol
LogP2.88
Rot. Bonds8

About dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate

dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (PubChem CID 166444379) has the molecular formula C18H20F3NO6S and a molecular weight of 435.42 g/mol. Its IUPAC name is dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
PubChem CID166444379
Molecular FormulaC18H20F3NO6S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Namedimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESCCc1cccc(CC(=C/C(=O)OC)/C=C/C(=O)OC)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO6S/c1-4-13-6-5-7-14(17(13)22-29(25,26)18(19,20)21)10-12(11-16(24)28-3)8-9-15(23)27-2/h5-9,11,22H,4,10H2,1-3H3/b9-8+,12-11+
InChIKeyJXPSKILAYVDVSZ-MVKOLZDDSA-N
XLogP2.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The IUPAC name of dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (CID 166444379) is dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is CCc1cccc(CC(=C/C(=O)OC)/C=C/C(=O)OC)c1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The InChIKey is JXPSKILAYVDVSZ-MVKOLZDDSA-N. The full InChI is InChI=1S/C18H20F3NO6S/c1-4-13-6-5-7-14(17(13)22-29(25,26)18(19,20)21)10-12(11-16(24)28-3)8-9-15(23)27-2/h5-9,11,22H,4,10H2,1-3H3/b9-8+,12-11+.
What are the key properties of dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate has a molecular weight of 435.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is sourced from PubChem (CID 166444379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).