5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline

C18H20FNO4 — CID 11186635

IUPAC5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
SMILESCOc1ccc(/C=C(/F)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H20FNO4/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-10H,20H2,1-4H3/b13-7+
InChIKeyZUMOXDRSPFSJNV-NTUHNPAUSA-N
MW333.36 g/mol
LogP3.77
Rot. Bonds6

About 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline

5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline (PubChem CID 11186635) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
PubChem CID11186635
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
SMILESCOc1ccc(/C=C(/F)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H20FNO4/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-10H,20H2,1-4H3/b13-7+
InChIKeyZUMOXDRSPFSJNV-NTUHNPAUSA-N
XLogP3.77
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
The IUPAC name of 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline (CID 11186635) is 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
The canonical SMILES for 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline is COc1ccc(/C=C(/F)c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
The InChIKey is ZUMOXDRSPFSJNV-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-10H,20H2,1-4H3/b13-7+.
What are the key properties of 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline has a molecular weight of 333.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline is sourced from PubChem (CID 11186635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).