(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid

C19H18FNO4 — CID 54689300

IUPAC(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C19H18FNO4/c1-13(15-5-3-2-4-6-15)21(18(23)11-17(22)19(24)25)12-14-7-9-16(20)10-8-14/h2-11,13,22H,12H2,1H3,(H,24,25)/b17-11-
InChIKeyRELJINGTKQXFEX-BOPFTXTBSA-N
MW343.35 g/mol
LogP3.44
Rot. Bonds6

About (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689300) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689300
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C19H18FNO4/c1-13(15-5-3-2-4-6-15)21(18(23)11-17(22)19(24)25)12-14-7-9-16(20)10-8-14/h2-11,13,22H,12H2,1H3,(H,24,25)/b17-11-
InChIKeyRELJINGTKQXFEX-BOPFTXTBSA-N
XLogP3.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54706524
(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 87892804
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
2-[acetyl(1-phenylethyl)amino]-N-benzyl-N-propan-2-ylacetamide
CID 113162014
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
N-benzhydryl-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42709331
2-[acetyl(1-phenylethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113161982
3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119737212
N-benzyl-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 109000424
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689300) is (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid is CC(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is RELJINGTKQXFEX-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-13(15-5-3-2-4-6-15)21(18(23)11-17(22)19(24)25)12-14-7-9-16(20)10-8-14/h2-11,13,22H,12H2,1H3,(H,24,25)/b17-11-.
What are the key properties of (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).