5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline

C18H20FNO4 — CID 11427581

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

About 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline

5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline (PubChem CID 11427581) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
PubChem CID11427581
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
SMILESCOc1ccc(/C(F)=C\c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H20FNO4/c1-21-15-6-5-12(10-14(15)20)13(19)7-11-8-16(22-2)18(24-4)17(9-11)23-3/h5-10H,20H2,1-4H3/b13-7+
InChIKeyPEQCBYIUCYFGKO-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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Related Compounds

5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 11988330
2,4-dimethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090836
6-[(Z)-2-(3-amino-4-methoxyphenyl)ethenyl]-2,3,4-trimethoxyaniline
CID 16090839
(E)-4-(3,4,5-Trimethoxystyryl)aniline
CID 15696376
(E)-4-(3,5-Dimethoxystyryl)aniline
CID 18785180
AC-7739 free base
CID 9796936
2-Methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-amine
CID 9884409
2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine
CID 69669073
2,3,4-trimethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090835
2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854188
2',3'-Diamino-3,4,4',5-tetramethoxy-(Z)-stilbene
CID 24854276
4-(3,4,5-Trimethoxyphenethyl)aniline
CID 364705

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
The IUPAC name of 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline (CID 11427581) is 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
The canonical SMILES for 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline is COc1ccc(/C(F)=C\c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
The InChIKey is PEQCBYIUCYFGKO-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-21-15-6-5-12(10-14(15)20)13(19)7-11-8-16(22-2)18(24-4)17(9-11)23-3/h5-10H,20H2,1-4H3/b13-7+.
What are the key properties of 5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline?
5-[(E)-1-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)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline is sourced from PubChem (CID 11427581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).