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

C35H39NO3 — CID 24821825

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

4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid (PubChem CID 24821825) has the molecular formula C35H39NO3 and a molecular weight of 521.70 g/mol. Its IUPAC name is 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid
• PubChem CID: 24821825
• Molecular Formula: C35H39NO3
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.29
• IUPAC Name: 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(C(=O)O)cc4)cc3)c2)C(C)C)cc1
• InChI: InChI=1S/C35H39NO3/c1-5-28(6-2)29-14-18-33(19-15-29)36(25(3)4)23-27-8-7-9-32(22-27)30-12-10-26(11-13-30)24-39-34-20-16-31(17-21-34)35(37)38/h7-22,25,28H,5-6,23-24H2,1-4H3,(H,37,38)
• InChIKey: VCIGFTVJSVMXLP-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid (CID 24821825) is 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid.

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

The canonical SMILES for 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(C(=O)O)cc4)cc3)c2)C(C)C)cc1.

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

The InChIKey is VCIGFTVJSVMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO3/c1-5-28(6-2)29-14-18-33(19-15-29)36(25(3)4)23-27-8-7-9-32(22-27)30-12-10-26(11-13-30)24-39-34-20-16-31(17-21-34)35(37)38/h7-22,25,28H,5-6,23-24H2,1-4H3,(H,37,38).

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

4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid has a molecular weight of 521.70 g/mol, XLogP of 8.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid is sourced from PubChem (CID 24821825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).