[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate

C16H12FNO4 — CID 2504589

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNO4/c17-13-5-7-14(8-6-13)18-15(20)10-22-16(21)12-3-1-11(9-19)2-4-12/h1-9H,10H2,(H,18,20)
InChIKeyFOYDEGGUJFPFHT-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.43
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate

[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504589) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504589
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNO4/c17-13-5-7-14(8-6-13)18-15(20)10-22-16(21)12-3-1-11(9-19)2-4-12/h1-9H,10H2,(H,18,20)
InChIKeyFOYDEGGUJFPFHT-UHFFFAOYSA-N
XLogP2.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate 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

[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504471
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 2625840
[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate (CID 2504589) is [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is FOYDEGGUJFPFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c17-13-5-7-14(8-6-13)18-15(20)10-22-16(21)12-3-1-11(9-19)2-4-12/h1-9H,10H2,(H,18,20).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 301.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).