methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate

C21H22FNO2 — CID 144754894

IUPACmethyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
SMILESC=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(=O)OC
InChIInChI=1S/C21H22FNO2/c1-4-8-20(21(24)25-3)23(5-2)15-17-9-6-7-10-19(17)16-11-13-18(22)14-12-16/h5-14H,2,4,15H2,1,3H3/b20-8-
InChIKeyKTNDBCYUFIVNPJ-ZBKNUEDVSA-N
MW339.41 g/mol
LogP4.91
Rot. Bonds7

About methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate

methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate (PubChem CID 144754894) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
PubChem CID144754894
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Namemethyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
SMILESC=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(=O)OC
InChIInChI=1S/C21H22FNO2/c1-4-8-20(21(24)25-3)23(5-2)15-17-9-6-7-10-19(17)16-11-13-18(22)14-12-16/h5-14H,2,4,15H2,1,3H3/b20-8-
InChIKeyKTNDBCYUFIVNPJ-ZBKNUEDVSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,2-dihydroisoquinoline-3-carboxylate
CID 13268289
methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
CID 10566359
ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
CID 67690425
2-benzyl-6-fluoro-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 69157223
Methyl 1-[(4'-fluorobiphenyl-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 69271403
2-[Ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid
CID 123510633
1-[1-[2-(4-Fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid
CID 123727196
2-[Ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hex-2-enoic acid
CID 123788017
ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 141144161
Methyl 1-[bis(4-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
CID 141211774
Methyl 1-[bis(2-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
CID 141211775

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate?
The IUPAC name of methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate (CID 144754894) is methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate?
The canonical SMILES for methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate is C=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate?
The InChIKey is KTNDBCYUFIVNPJ-ZBKNUEDVSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-4-8-20(21(24)25-3)23(5-2)15-17-9-6-7-10-19(17)16-11-13-18(22)14-12-16/h5-14H,2,4,15H2,1,3H3/b20-8-.
What are the key properties of methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate?
methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate has a molecular weight of 339.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate is sourced from PubChem (CID 144754894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).