(Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid

C17H13F3N2O6 — CID 139038961

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C13H9F3N2O2.C4H4O4/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;5-3(6)1-2-4(7)8/h1-7H,(H,17,18)(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDBMRHWXAWIVXLB-BTJKTKAUSA-N
MW398.29 g/mol
LogP1.34
Rot. Bonds5

About (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid

(Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid (PubChem CID 139038961) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid
PubChem CID139038961
Molecular FormulaC17H13F3N2O6
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C13H9F3N2O2.C4H4O4/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;5-3(6)1-2-4(7)8/h1-7H,(H,17,18)(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDBMRHWXAWIVXLB-BTJKTKAUSA-N
XLogP1.34
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid (CID 139038961) is (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid?
The InChIKey is DBMRHWXAWIVXLB-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H9F3N2O2.C4H4O4/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;5-3(6)1-2-4(7)8/h1-7H,(H,17,18)(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid?
(Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid has a molecular weight of 398.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;2-[3-(trifluoromethyl)anilino]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 139038961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).