(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid

C13H12F3NO5 — CID 59098247

IUPAC(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(C(F)(F)F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C13H12F3NO5/c1-22-17(11(19)6-10(18)12(20)21)7-8-2-4-9(5-3-8)13(14,15)16/h2-6,18H,7H2,1H3,(H,20,21)/b10-6-
InChIKeyHAGKSVQUCRYPEH-POHAHGRESA-N
MW319.24 g/mol
LogP2.12
Rot. Bonds5

About (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid

(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 59098247) has the molecular formula C13H12F3NO5 and a molecular weight of 319.24 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
PubChem CID59098247
Molecular FormulaC13H12F3NO5
Molecular Weight319.24 g/mol
Exact Mass319.07
IUPAC Name(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(C(F)(F)F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C13H12F3NO5/c1-22-17(11(19)6-10(18)12(20)21)7-8-2-4-9(5-3-8)13(14,15)16/h2-6,18H,7H2,1H3,(H,20,21)/b10-6-
InChIKeyHAGKSVQUCRYPEH-POHAHGRESA-N
XLogP2.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.12
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid (CID 59098247) is (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid is CON(Cc1ccc(C(F)(F)F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HAGKSVQUCRYPEH-POHAHGRESA-N. The full InChI is InChI=1S/C13H12F3NO5/c1-22-17(11(19)6-10(18)12(20)21)7-8-2-4-9(5-3-8)13(14,15)16/h2-6,18H,7H2,1H3,(H,20,21)/b10-6-.
What are the key properties of (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid?
(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 319.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 59098247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).