(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one

C21H22FNO — CID 144754823

IUPAC(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
SMILESC=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(C)=O
InChIInChI=1S/C21H22FNO/c1-4-8-21(16(3)24)23(5-2)15-18-9-6-7-10-20(18)17-11-13-19(22)14-12-17/h5-14H,2,4,15H2,1,3H3/b21-8-
InChIKeyMLZRMVPKUNVCKV-WNFQYIGGSA-N
MW323.41 g/mol
LogP5.32
Rot. Bonds7

About (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one

(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one (PubChem CID 144754823) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
PubChem CID144754823
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
SMILESC=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(C)=O
InChIInChI=1S/C21H22FNO/c1-4-8-21(16(3)24)23(5-2)15-18-9-6-7-10-20(18)17-11-13-19(22)14-12-17/h5-14H,2,4,15H2,1,3H3/b21-8-
InChIKeyMLZRMVPKUNVCKV-WNFQYIGGSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-[(2,6-difluorophenyl)methyl]-2-methylpyridin-4-one
CID 44422625
1-Benzyl-3-[(2,6-dimethylphenyl)methyl]-2-methylpyridin-4-one
CID 44422626
1,3-Dibenzyl-2-methylpyridin-4-one
CID 44422613
7-Phenyl-4H-pyrido[2,1-a]isoquinolin-4-one
CID 12360528
(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one
CID 73055766
2-(1-(4-fluorophenyl)allyl)isoquinolin-6(2H)-one
CID 146026874
Benzo[a]quinolizin-2-one
CID 68126706
(2E)-N-benzyl-3-(4-fluorophenyl)-N-methyl-2-(2-oxopyridin-1(2H)-yl)prop-2-enamide
CID 16466018
2-[4-[(3,5-Difluorophenyl)methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 19599729
1-(7-fluoro-3,3-dimethyl-4H-naphthalen-1-yl)pyridin-2-one
CID 19887432
(E)-5-[benzyl(methyl)amino]-1-(4-fluorophenyl)pent-1-en-3-one
CID 59444034
5-[Benzyl(methyl)amino]-1-(4-fluorophenyl)pent-1-en-3-one
CID 71426927

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?
The IUPAC name of (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one (CID 144754823) is (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one.
What is the SMILES notation for (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?
The canonical SMILES for (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one is C=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(C)=O.
What is the InChIKey of (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?
The InChIKey is MLZRMVPKUNVCKV-WNFQYIGGSA-N. The full InChI is InChI=1S/C21H22FNO/c1-4-8-21(16(3)24)23(5-2)15-18-9-6-7-10-20(18)17-11-13-19(22)14-12-17/h5-14H,2,4,15H2,1,3H3/b21-8-.
What are the key properties of (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?
(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one has a molecular weight of 323.41 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one is sourced from PubChem (CID 144754823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).