5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol

C25H34FNO3 — CID 46017559

About 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol

5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol (PubChem CID 46017559) has the molecular formula C25H34FNO3 and a molecular weight of 415.55 g/mol. Its IUPAC name is 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol.

Molecular Properties

• Compound Name: 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
• PubChem CID: 46017559
• Molecular Formula: C25H34FNO3
• Molecular Weight: 415.55 g/mol
• Exact Mass: 415.25
• IUPAC Name: 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
• SMILES: C=CCCC(O)(CCC=C)c1ccc(CN(CCCOC)Cc2ccccc2F)o1
• InChI: InChI=1S/C25H34FNO3/c1-4-6-15-25(28,16-7-5-2)24-14-13-22(30-24)20-27(17-10-18-29-3)19-21-11-8-9-12-23(21)26/h4-5,8-9,11-14,28H,1-2,6-7,10,15-20H2,3H3
• InChIKey: XIMVRRQUVFOYKX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 45.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

The IUPAC name of 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol (CID 46017559) is 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol.

What is the SMILES notation for 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

The canonical SMILES for 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol is C=CCCC(O)(CCC=C)c1ccc(CN(CCCOC)Cc2ccccc2F)o1.

What is the InChIKey of 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

The InChIKey is XIMVRRQUVFOYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO3/c1-4-6-15-25(28,16-7-5-2)24-14-13-22(30-24)20-27(17-10-18-29-3)19-21-11-8-9-12-23(21)26/h4-5,8-9,11-14,28H,1-2,6-7,10,15-20H2,3H3.

What are the key properties of 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol has a molecular weight of 415.55 g/mol, XLogP of 5.58, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol is sourced from PubChem (CID 46017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).