(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid

C10H6F2O3 — CID 10703736

IUPAC(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H6F2O3/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
InChIKeyPJBMRMYWNHFFCB-ONEGZZNKSA-N
MW212.15 g/mol
LogP1.79
Rot. Bonds3

About (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid

(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid (PubChem CID 10703736) has the molecular formula C10H6F2O3 and a molecular weight of 212.15 g/mol. Its IUPAC name is (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
PubChem CID10703736
Molecular FormulaC10H6F2O3
Molecular Weight212.15 g/mol
Exact Mass212.03
IUPAC Name(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H6F2O3/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
InChIKeyPJBMRMYWNHFFCB-ONEGZZNKSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 66667100
4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
CID 77054977
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
CID 82264890
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8832346
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
CID 106435734
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid (CID 10703736) is (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)c1cc(F)ccc1F.
What is the InChIKey of (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is PJBMRMYWNHFFCB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H6F2O3/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+.
What are the key properties of (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid?
(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 212.15 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10703736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).