(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid

C10H6F2O4 — CID 10680827

IUPAC(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2O4/c11-6-2-1-5(3-7(6)12)8(13)4-9(14)10(15)16/h1-4,13H,(H,15,16)/b8-4-
InChIKeyOPKQQBLRIBYCQU-YWEYNIOJSA-N
MW228.15 g/mol
LogP1.52
Rot. Bonds3

About (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 10680827) has the molecular formula C10H6F2O4 and a molecular weight of 228.15 g/mol. Its IUPAC name is (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID10680827
Molecular FormulaC10H6F2O4
Molecular Weight228.15 g/mol
Exact Mass228.02
IUPAC Name(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2O4/c11-6-2-1-5(3-7(6)12)8(13)4-9(14)10(15)16/h1-4,13H,(H,15,16)/b8-4-
InChIKeyOPKQQBLRIBYCQU-YWEYNIOJSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 10680827) is (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1ccc(F)c(F)c1.
What is the InChIKey of (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is OPKQQBLRIBYCQU-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H6F2O4/c11-6-2-1-5(3-7(6)12)8(13)4-9(14)10(15)16/h1-4,13H,(H,15,16)/b8-4-.
What are the key properties of (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 228.15 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 10680827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).