4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C22H18Cl2N2O4 — CID 58905327

About 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58905327) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 58905327
• Molecular Formula: C22H18Cl2N2O4
• Molecular Weight: 445.30 g/mol
• Exact Mass: 444.06
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: Cc1ccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c(Cl)c1
• InChI: InChI=1S/C22H18Cl2N2O4/c1-12-3-8-19(18(24)9-12)30-21-17(10-16(23)11-25-21)20(27)26-13(2)14-4-6-15(7-5-14)22(28)29/h3-11,13H,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
• InChIKey: YBBVWPGDLICYQZ-ZDUSSCGKSA-N
• XLogP: 5.68
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.30
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 58905327) is 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is Cc1ccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c(Cl)c1.

What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is YBBVWPGDLICYQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-12-3-8-19(18(24)9-12)30-21-17(10-16(23)11-25-21)20(27)26-13(2)14-4-6-15(7-5-14)22(28)29/h3-11,13H,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 445.30 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).