3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol

C23H30FNO2 — CID 42839367

About 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol

3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (PubChem CID 42839367) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

Molecular Properties

• Compound Name: 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• PubChem CID: 42839367
• Molecular Formula: C23H30FNO2
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.23
• IUPAC Name: 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• SMILES: C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2cccc(F)c2)CC(C)C)o1
• InChI: InChI=1S/C23H30FNO2/c1-16(2)13-25(14-19-8-7-9-20(24)12-19)15-21-10-11-22(27-21)23(26,17(3)4)18(5)6/h7-12,16,26H,3,5,13-15H2,1-2,4,6H3
• InChIKey: VYQLIOBCXFTYQR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 36.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The IUPAC name of 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (CID 42839367) is 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

What is the SMILES notation for 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The canonical SMILES for 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2cccc(F)c2)CC(C)C)o1.

What is the InChIKey of 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The InChIKey is VYQLIOBCXFTYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-16(2)13-25(14-19-8-7-9-20(24)12-19)15-21-10-11-22(27-21)23(26,17(3)4)18(5)6/h7-12,16,26H,3,5,13-15H2,1-2,4,6H3.

What are the key properties of 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol has a molecular weight of 371.50 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is sourced from PubChem (CID 42839367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).