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

C35H38ClNO3 — CID 24821897

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

5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid (PubChem CID 24821897) has the molecular formula C35H38ClNO3 and a molecular weight of 556.15 g/mol. Its IUPAC name is 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid
• PubChem CID: 24821897
• Molecular Formula: C35H38ClNO3
• Molecular Weight: 556.15 g/mol
• Exact Mass: 555.25
• IUPAC Name: 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(Cl)cc4C(=O)O)cc3)c2)C(C)C)cc1
• InChI: InChI=1S/C35H38ClNO3/c1-5-27(6-2)28-14-17-32(18-15-28)37(24(3)4)22-26-8-7-9-30(20-26)29-12-10-25(11-13-29)23-40-34-19-16-31(36)21-33(34)35(38)39/h7-21,24,27H,5-6,22-23H2,1-4H3,(H,38,39)
• InChIKey: CGWAPCOYJAFLJW-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	9.60
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 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid?

The IUPAC name of 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid (CID 24821897) is 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid.

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

The canonical SMILES for 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(Cl)cc4C(=O)O)cc3)c2)C(C)C)cc1.

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

The InChIKey is CGWAPCOYJAFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClNO3/c1-5-27(6-2)28-14-17-32(18-15-28)37(24(3)4)22-26-8-7-9-30(20-26)29-12-10-25(11-13-29)23-40-34-19-16-31(36)21-33(34)35(38)39/h7-21,24,27H,5-6,22-23H2,1-4H3,(H,38,39).

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

5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid has a molecular weight of 556.15 g/mol, XLogP of 9.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid is sourced from PubChem (CID 24821897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).