4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate

C16H9F2O3- — CID 8826837

IUPAC4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C16H10F2O3/c17-12-6-7-13(14(18)9-12)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21)/p-1/b8-3+
InChIKeyDPBKQBSZCOOPBB-FPYGCLRLSA-M
MW287.24 g/mol
LogP2.22
Rot. Bonds4

About 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate

4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 8826837) has the molecular formula C16H9F2O3- and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID8826837
Molecular FormulaC16H9F2O3-
Molecular Weight287.24 g/mol
Exact Mass287.05
IUPAC Name4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C16H10F2O3/c17-12-6-7-13(14(18)9-12)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21)/p-1/b8-3+
InChIKeyDPBKQBSZCOOPBB-FPYGCLRLSA-M
XLogP2.22
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate 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)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
1-(2,4-difluorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849641
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 4820202
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 66667100
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
CID 76562419
(E)-1-(2-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 10399428

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate (CID 8826837) is 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate is O=C([O-])c1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is DPBKQBSZCOOPBB-FPYGCLRLSA-M. The full InChI is InChI=1S/C16H10F2O3/c17-12-6-7-13(14(18)9-12)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21)/p-1/b8-3+.
What are the key properties of 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 287.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8826837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).