(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one

C20H19F2NO — CID 139472358

IUPAC(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1F)CNC/C=C\c1ccccc1F
InChIInChI=1S/C20H19F2NO/c1-15(24)18(13-17-8-3-5-11-20(17)22)14-23-12-6-9-16-7-2-4-10-19(16)21/h2-11,13,23H,12,14H2,1H3/b9-6-,18-13+
InChIKeyUFLGPSSWOIHFPJ-IGXWOLPTSA-N
MW327.37 g/mol
LogP4.24
Rot. Bonds7

About (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one

(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one (PubChem CID 139472358) has the molecular formula C20H19F2NO and a molecular weight of 327.37 g/mol. Its IUPAC name is (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one
PubChem CID139472358
Molecular FormulaC20H19F2NO
Molecular Weight327.37 g/mol
Exact Mass327.14
IUPAC Name(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1F)CNC/C=C\c1ccccc1F
InChIInChI=1S/C20H19F2NO/c1-15(24)18(13-17-8-3-5-11-20(17)22)14-23-12-6-9-16-7-2-4-10-19(16)21/h2-11,13,23H,12,14H2,1H3/b9-6-,18-13+
InChIKeyUFLGPSSWOIHFPJ-IGXWOLPTSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(2-fluorophenyl)prop-2-en-1-amine
CID 79347239
[(E)-3-(2-fluorophenyl)prop-2-enyl] methyl carbonate
CID 101422727
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
N-[3-(3-fluoro-2-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465029
1-ethyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904341
methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate
CID 141135910
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
1-fluoro-2-[(Z)-4-methylpent-1-enyl]benzene
CID 84820301
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
N-[2-[[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]amino]ethyl]benzamide
CID 110309432
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one?
The IUPAC name of (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one (CID 139472358) is (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one is CC(=O)/C(=C/c1ccccc1F)CNC/C=C\c1ccccc1F.
What is the InChIKey of (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one?
The InChIKey is UFLGPSSWOIHFPJ-IGXWOLPTSA-N. The full InChI is InChI=1S/C20H19F2NO/c1-15(24)18(13-17-8-3-5-11-20(17)22)14-23-12-6-9-16-7-2-4-10-19(16)21/h2-11,13,23H,12,14H2,1H3/b9-6-,18-13+.
What are the key properties of (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one?
(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one has a molecular weight of 327.37 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one is sourced from PubChem (CID 139472358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).