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

C24H23Cl2NO5 — CID 58215947

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

4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58215947) has the molecular formula C24H23Cl2NO5 and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58215947
• Molecular Formula: C24H23Cl2NO5
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.10
• IUPAC Name: 4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: COc1cc(CCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)cc(OC)c1
• InChI: InChI=1S/C24H23Cl2NO5/c1-31-18-11-16(12-19(13-18)32-2)5-8-22-20(25)14-21(26)23(28)27(22)10-9-15-3-6-17(7-4-15)24(29)30/h3-4,6-7,11-14H,5,8-10H2,1-2H3,(H,29,30)
• InChIKey: SZRIMMKJEQEWFE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	4.90
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-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58215947) is 4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is COc1cc(CCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)cc(OC)c1.

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

The InChIKey is SZRIMMKJEQEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO5/c1-31-18-11-16(12-19(13-18)32-2)5-8-22-20(25)14-21(26)23(28)27(22)10-9-15-3-6-17(7-4-15)24(29)30/h3-4,6-7,11-14H,5,8-10H2,1-2H3,(H,29,30).

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

4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 476.36 g/mol, XLogP of 4.90, 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-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58215947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).