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

C14H16FNO5 — CID 54689319

IUPAC(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCOCCN(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C14H16FNO5/c1-21-7-6-16(13(18)8-12(17)14(19)20)9-10-2-4-11(15)5-3-10/h2-5,8,17H,6-7,9H2,1H3,(H,19,20)/b12-8-
InChIKeyZYPMVLHHOLXRCY-WQLSENKSSA-N
MW297.28 g/mol
LogP1.33
Rot. Bonds7

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

(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689319) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689319
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCOCCN(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C14H16FNO5/c1-21-7-6-16(13(18)8-12(17)14(19)20)9-10-2-4-11(15)5-3-10/h2-5,8,17H,6-7,9H2,1H3,(H,19,20)/b12-8-
InChIKeyZYPMVLHHOLXRCY-WQLSENKSSA-N
XLogP1.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
CID 22660909
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689381
4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 72516187
2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid
CID 54689390
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
N-benzyl-2,2-difluoro-N-(2-methoxyethyl)acetamide
CID 103515233
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384
(Z)-2-hydroxy-4-[methoxy-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 59098252
N-benzyl-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-methoxyethyl)acetamide
CID 9289798

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689319) is (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid is COCCN(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is ZYPMVLHHOLXRCY-WQLSENKSSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-21-7-6-16(13(18)8-12(17)14(19)20)9-10-2-4-11(15)5-3-10/h2-5,8,17H,6-7,9H2,1H3,(H,19,20)/b12-8-.
What are the key properties of (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 297.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).