4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C22H19Cl2FN2O3 — CID 58216036

About 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216036) has the molecular formula C22H19Cl2FN2O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58216036
• Molecular Formula: C22H19Cl2FN2O3
• Molecular Weight: 449.31 g/mol
• Exact Mass: 448.08
• IUPAC Name: 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: CN(Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1)c1cccc(F)c1
• InChI: InChI=1S/C22H19Cl2FN2O3/c1-26(17-4-2-3-16(25)11-17)13-20-18(23)12-19(24)21(28)27(20)10-9-14-5-7-15(8-6-14)22(29)30/h2-8,11-12H,9-10,13H2,1H3,(H,29,30)
• InChIKey: WFTHENVKSOIEEM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.31
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216036) is 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CN(Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1)c1cccc(F)c1.

What is the InChIKey of 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is WFTHENVKSOIEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O3/c1-26(17-4-2-3-16(25)11-17)13-20-18(23)12-19(24)21(28)27(20)10-9-14-5-7-15(8-6-14)22(29)30/h2-8,11-12H,9-10,13H2,1H3,(H,29,30).

What are the key properties of 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 449.31 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[(3-fluoro-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).