(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C12H11ClFNO4 — CID 54689335

IUPAC(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H11ClFNO4/c1-15(11(17)5-10(16)12(18)19)6-7-2-3-9(14)8(13)4-7/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-
InChIKeyASTZIVGOIPUCGW-YHYXMXQVSA-N
MW287.67 g/mol
LogP1.96
Rot. Bonds4

About (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689335) has the molecular formula C12H11ClFNO4 and a molecular weight of 287.67 g/mol. Its IUPAC name is (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689335
Molecular FormulaC12H11ClFNO4
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H11ClFNO4/c1-15(11(17)5-10(16)12(18)19)6-7-2-3-9(14)8(13)4-7/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-
InChIKeyASTZIVGOIPUCGW-YHYXMXQVSA-N
XLogP1.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689335) is (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is CN(Cc1ccc(F)c(Cl)c1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is ASTZIVGOIPUCGW-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H11ClFNO4/c1-15(11(17)5-10(16)12(18)19)6-7-2-3-9(14)8(13)4-7/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-.
What are the key properties of (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 287.67 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).