5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

C34H38N2O3 — CID 24821641

About 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid (PubChem CID 24821641) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 24821641
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3cccc(COc4cncc(C(=O)O)c4)c3)c2)C(C)C)cc1
• InChI: InChI=1S/C34H38N2O3/c1-5-27(6-2)28-13-15-32(16-14-28)36(24(3)4)22-25-9-7-11-29(17-25)30-12-8-10-26(18-30)23-39-33-19-31(34(37)38)20-35-21-33/h7-21,24,27H,5-6,22-23H2,1-4H3,(H,37,38)
• InChIKey: ICVIMJSIVGFTAS-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid (CID 24821641) is 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3cccc(COc4cncc(C(=O)O)c4)c3)c2)C(C)C)cc1.

What is the InChIKey of 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?

The InChIKey is ICVIMJSIVGFTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-5-27(6-2)28-13-15-32(16-14-28)36(24(3)4)22-25-9-7-11-29(17-25)30-12-8-10-26(18-30)23-39-33-19-31(34(37)38)20-35-21-33/h7-21,24,27H,5-6,22-23H2,1-4H3,(H,37,38).

What are the key properties of 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?

5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 8.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 24821641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).