(Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C12H12ClNO4 — CID 54689322

IUPAC(Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12ClNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyRFKHVDDYBKSIQY-POHAHGRESA-N
MW269.68 g/mol
LogP1.82
Rot. Bonds4

About (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689322) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689322
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12ClNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyRFKHVDDYBKSIQY-POHAHGRESA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.82
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-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689322) is (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is CN(Cc1ccc(Cl)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is RFKHVDDYBKSIQY-POHAHGRESA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-.
What are the key properties of (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).