2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde

C35H38FNO2 — CID 143643859

About 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde

2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde (PubChem CID 143643859) has the molecular formula C35H38FNO2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde
• PubChem CID: 143643859
• Molecular Formula: C35H38FNO2
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.29
• IUPAC Name: 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cccc(F)c4C=O)cc3)c2)C(C)C)cc1
• InChI: InChI=1S/C35H38FNO2/c1-5-27(6-2)28-13-17-32(18-14-28)37(25(3)4)22-26-9-7-10-30(21-26)29-15-19-33(20-16-29)39-24-31-11-8-12-35(36)34(31)23-38/h7-21,23,25,27H,5-6,22,24H2,1-4H3
• InChIKey: PEKYQBGEHKHXMP-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde?

The IUPAC name of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde (CID 143643859) is 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde.

What is the SMILES notation for 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde?

The canonical SMILES for 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cccc(F)c4C=O)cc3)c2)C(C)C)cc1.

What is the InChIKey of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde?

The InChIKey is PEKYQBGEHKHXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FNO2/c1-5-27(6-2)28-13-17-32(18-14-28)37(25(3)4)22-26-9-7-10-30(21-26)29-15-19-33(20-16-29)39-24-31-11-8-12-35(36)34(31)23-38/h7-21,23,25,27H,5-6,22,24H2,1-4H3.

What are the key properties of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde?

2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde has a molecular weight of 523.69 g/mol, XLogP of 9.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 143643859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).