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

C23H21Cl2NO5 — CID 25127451

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

4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 25127451) has the molecular formula C23H21Cl2NO5 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 25127451
• Molecular Formula: C23H21Cl2NO5
• Molecular Weight: 462.33 g/mol
• Exact Mass: 461.08
• IUPAC Name: 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: CCOc1ccccc1OCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H21Cl2NO5/c1-2-30-20-5-3-4-6-21(20)31-14-19-17(24)13-18(25)22(27)26(19)12-11-15-7-9-16(10-8-15)23(28)29/h3-10,13H,2,11-12,14H2,1H3,(H,28,29)
• InChIKey: UPRTZZRLGFPGBI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.33
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 25127451) is 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CCOc1ccccc1OCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.

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

The InChIKey is UPRTZZRLGFPGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO5/c1-2-30-20-5-3-4-6-21(20)31-14-19-17(24)13-18(25)22(27)26(19)12-11-15-7-9-16(10-8-15)23(28)29/h3-10,13H,2,11-12,14H2,1H3,(H,28,29).

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

4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 462.33 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 25127451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).