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

C25H26Cl2N2O3 — CID 58215970

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

4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58215970) has the molecular formula C25H26Cl2N2O3 and a molecular weight of 473.40 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58215970
• Molecular Formula: C25H26Cl2N2O3
• Molecular Weight: 473.40 g/mol
• Exact Mass: 472.13
• IUPAC Name: 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: Cc1cccc(C(C)N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C25H26Cl2N2O3/c1-16-5-4-6-20(13-16)17(2)28(3)15-23-21(26)14-22(27)24(30)29(23)12-11-18-7-9-19(10-8-18)25(31)32/h4-10,13-14,17H,11-12,15H2,1-3H3,(H,31,32)
• InChIKey: MDILWQHSYWJRTI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.40
LogP ≤ 5	5.60
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-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58215970) is 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is Cc1cccc(C(C)N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c1.

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

The InChIKey is MDILWQHSYWJRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3/c1-16-5-4-6-20(13-16)17(2)28(3)15-23-21(26)14-22(27)24(30)29(23)12-11-18-7-9-19(10-8-18)25(31)32/h4-10,13-14,17H,11-12,15H2,1-3H3,(H,31,32).

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

4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 473.40 g/mol, XLogP of 5.60, 8 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-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58215970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).