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

C35H39NO2S — CID 24821099

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

3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 24821099) has the molecular formula C35H39NO2S and a molecular weight of 537.77 g/mol. Its IUPAC name is 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid
• PubChem CID: 24821099
• Molecular Formula: C35H39NO2S
• Molecular Weight: 537.77 g/mol
• Exact Mass: 537.27
• IUPAC Name: 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSc4cccc(C(=O)O)c4)cc3)c2)C(C)C)cc1
• InChI: InChI=1S/C35H39NO2S/c1-5-28(6-2)29-17-19-33(20-18-29)36(25(3)4)23-27-9-7-10-31(21-27)30-15-13-26(14-16-30)24-39-34-12-8-11-32(22-34)35(37)38/h7-22,25,28H,5-6,23-24H2,1-4H3,(H,37,38)
• InChIKey: WWNGWEBGZSFSEZ-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 40.54 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	537.77
LogP ≤ 5	9.66
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 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid?

The IUPAC name of 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid (CID 24821099) is 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSc4cccc(C(=O)O)c4)cc3)c2)C(C)C)cc1.

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

The InChIKey is WWNGWEBGZSFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO2S/c1-5-28(6-2)29-17-19-33(20-18-29)36(25(3)4)23-27-9-7-10-31(21-27)30-15-13-26(14-16-30)24-39-34-12-8-11-32(22-34)35(37)38/h7-22,25,28H,5-6,23-24H2,1-4H3,(H,37,38).

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

3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 537.77 g/mol, XLogP of 9.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 24821099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).