4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal

C10H8F2O2 — CID 170481796

IUPAC4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
SMILESO=CCC=Cc1cc(F)cc(F)c1O
InChIInChI=1S/C10H8F2O2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h1,3-6,14H,2H2
InChIKeyDLJVHLYDBWRJSO-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.27
Rot. Bonds3

About 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal

4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal (PubChem CID 170481796) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
PubChem CID170481796
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
SMILESO=CCC=Cc1cc(F)cc(F)c1O
InChIInChI=1S/C10H8F2O2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h1,3-6,14H,2H2
InChIKeyDLJVHLYDBWRJSO-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
CID 170482087
4-(4-amino-2,5-difluorophenyl)but-3-enal
CID 170481917
3,5-difluoro-2-hydroxybenzaldehyde;2,4-difluorophenol
CID 159523746
4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
CID 170482343
4-(3-chloro-5-fluorophenyl)but-3-enal
CID 170481430
4-(3,4-difluoro-2-methylphenyl)but-3-enal
CID 170481694
4-(3-fluoro-4-hydroxyphenyl)but-3-enal
CID 170481448
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
CID 170482401
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
2-[(E)-3-aminoprop-1-enyl]-6-chloro-4-fluorophenol
CID 117290378
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal?
The IUPAC name of 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal (CID 170481796) is 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal.
What is the SMILES notation for 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal?
The canonical SMILES for 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal is O=CCC=Cc1cc(F)cc(F)c1O.
What is the InChIKey of 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal?
The InChIKey is DLJVHLYDBWRJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h1,3-6,14H,2H2.
What are the key properties of 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal?
4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal has a molecular weight of 198.17 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal is sourced from PubChem (CID 170481796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).