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

C22H28FNO3 — CID 42839247

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

3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (PubChem CID 42839247) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

Molecular Properties

• Compound Name: 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• PubChem CID: 42839247
• Molecular Formula: C22H28FNO3
• Molecular Weight: 373.47 g/mol
• Exact Mass: 373.21
• IUPAC Name: 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• SMILES: C=C(C)C(O)(C(=C)C)c1ccc(CN(CCOC)Cc2ccc(F)cc2)o1
• InChI: InChI=1S/C22H28FNO3/c1-16(2)22(25,17(3)4)21-11-10-20(27-21)15-24(12-13-26-5)14-18-6-8-19(23)9-7-18/h6-11,25H,1,3,12-15H2,2,4-5H3
• InChIKey: SFTXSCRLSRGGPS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 45.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.47
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (CID 42839247) is 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

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

The canonical SMILES for 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is C=C(C)C(O)(C(=C)C)c1ccc(CN(CCOC)Cc2ccc(F)cc2)o1.

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

The InChIKey is SFTXSCRLSRGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-16(2)22(25,17(3)4)21-11-10-20(27-21)15-24(12-13-26-5)14-18-6-8-19(23)9-7-18/h6-11,25H,1,3,12-15H2,2,4-5H3.

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

3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol has a molecular weight of 373.47 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is sourced from PubChem (CID 42839247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).