3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde

C36H41NO3 — CID 143643898

About 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde

3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde (PubChem CID 143643898) has the molecular formula C36H41NO3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde
• PubChem CID: 143643898
• Molecular Formula: C36H41NO3
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.31
• IUPAC Name: 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cc(C=O)cc(OC)c4)cc3)c2)C(C)C)cc1
• InChI: InChI=1S/C36H41NO3/c1-6-30(7-2)31-11-15-34(16-12-31)37(26(3)4)23-27-9-8-10-33(20-27)32-13-17-35(18-14-32)40-25-29-19-28(24-38)21-36(22-29)39-5/h8-22,24,26,30H,6-7,23,25H2,1-5H3
• InChIKey: JBQMXIMZOYMYPW-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde?

The IUPAC name of 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde (CID 143643898) is 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde.

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

The canonical SMILES for 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cc(C=O)cc(OC)c4)cc3)c2)C(C)C)cc1.

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

The InChIKey is JBQMXIMZOYMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO3/c1-6-30(7-2)31-11-15-34(16-12-31)37(26(3)4)23-27-9-8-10-33(20-27)32-13-17-35(18-14-32)40-25-29-19-28(24-38)21-36(22-29)39-5/h8-22,24,26,30H,6-7,23,25H2,1-5H3.

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

3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde has a molecular weight of 535.73 g/mol, XLogP of 9.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 143643898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).