[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate

C17H14F3NO8S — CID 166173134

IUPAC[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate
SMILESCOc1cc(/C=C/c2cc([N+](=O)[O-])cc(OC)c2OS(=O)(=O)C(F)(F)F)ccc1O
InChIInChI=1S/C17H14F3NO8S/c1-27-14-7-10(4-6-13(14)22)3-5-11-8-12(21(23)24)9-15(28-2)16(11)29-30(25,26)17(18,19)20/h3-9,22H,1-2H3/b5-3+
InChIKeyXDYLVSNCBRKXSO-HWKANZROSA-N
MW449.36 g/mol
LogP3.72
Rot. Bonds7

About [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate

[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate (PubChem CID 166173134) has the molecular formula C17H14F3NO8S and a molecular weight of 449.36 g/mol. Its IUPAC name is [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate
PubChem CID166173134
Molecular FormulaC17H14F3NO8S
Molecular Weight449.36 g/mol
Exact Mass449.04
IUPAC Name[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate
SMILESCOc1cc(/C=C/c2cc([N+](=O)[O-])cc(OC)c2OS(=O)(=O)C(F)(F)F)ccc1O
InChIInChI=1S/C17H14F3NO8S/c1-27-14-7-10(4-6-13(14)22)3-5-11-8-12(21(23)24)9-15(28-2)16(11)29-30(25,26)17(18,19)20/h3-9,22H,1-2H3/b5-3+
InChIKeyXDYLVSNCBRKXSO-HWKANZROSA-N
XLogP3.72
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
ethane;2-methoxy-4-nitrophenol
CID 91188946
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10503390
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
CID 118720095
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
2-methoxy-4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenol
CID 87643228
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
2-methoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenol
CID 91447889
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate (CID 166173134) is [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate is COc1cc(/C=C/c2cc([N+](=O)[O-])cc(OC)c2OS(=O)(=O)C(F)(F)F)ccc1O.
What is the InChIKey of [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate?
The InChIKey is XDYLVSNCBRKXSO-HWKANZROSA-N. The full InChI is InChI=1S/C17H14F3NO8S/c1-27-14-7-10(4-6-13(14)22)3-5-11-8-12(21(23)24)9-15(28-2)16(11)29-30(25,26)17(18,19)20/h3-9,22H,1-2H3/b5-3+.
What are the key properties of [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate?
[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate has a molecular weight of 449.36 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166173134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).