(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid

C10H6F2O3 — CID 103200058

IUPAC(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cccc(F)c1F
InChIInChI=1S/C10H6F2O3/c11-7-3-1-2-6(9(7)12)4-5-8(13)10(14)15/h1-5H,(H,14,15)/b5-4+
InChIKeyLOHUKPSMVBHFJL-SNAWJCMRSA-N
MW212.15 g/mol
LogP1.63
Rot. Bonds3

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

(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid (PubChem CID 103200058) has the molecular formula C10H6F2O3 and a molecular weight of 212.15 g/mol. Its IUPAC name is (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid
PubChem CID103200058
Molecular FormulaC10H6F2O3
Molecular Weight212.15 g/mol
Exact Mass212.03
IUPAC Name(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cccc(F)c1F
InChIInChI=1S/C10H6F2O3/c11-7-3-1-2-6(9(7)12)4-5-8(13)10(14)15/h1-5H,(H,14,15)/b5-4+
InChIKeyLOHUKPSMVBHFJL-SNAWJCMRSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.15
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione
CID 71861127
2-[(Z)-3-carboxy-3-oxoprop-1-enyl]benzoate
CID 20843222
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824784
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 141069305
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 141069304
[(E)-2-(2,3-difluorophenyl)ethenyl]phosphonic acid
CID 155391982
3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
CID 175002597
2-aminoacetic acid;2,3-difluorobenzaldehyde
CID 23295601
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
(Z)-3-[2-(2,3-difluorophenyl)-5-fluorophenyl]prop-2-enoic acid
CID 134627735
1-[(E)-3-chloroprop-1-enyl]-2,3-difluorobenzene
CID 131874054

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid (CID 103200058) is (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1cccc(F)c1F.
What is the InChIKey of (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid?
The InChIKey is LOHUKPSMVBHFJL-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H6F2O3/c11-7-3-1-2-6(9(7)12)4-5-8(13)10(14)15/h1-5H,(H,14,15)/b5-4+.
What are the key properties of (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid?
(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid has a molecular weight of 212.15 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).