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

C22H28FNO2 — CID 42839287

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

3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (PubChem CID 42839287) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

Molecular Properties

• Compound Name: 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• PubChem CID: 42839287
• Molecular Formula: C22H28FNO2
• Molecular Weight: 357.47 g/mol
• Exact Mass: 357.21
• IUPAC Name: 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• SMILES: C=C(C)C(O)(C(=C)C)c1ccc(CN(CCC)Cc2ccccc2F)o1
• InChI: InChI=1S/C22H28FNO2/c1-6-13-24(14-18-9-7-8-10-20(18)23)15-19-11-12-21(26-19)22(25,16(2)3)17(4)5/h7-12,25H,2,4,6,13-15H2,1,3,5H3
• InChIKey: LSHLZAXXESRSAK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 36.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.47
LogP ≤ 5	5.17
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-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The IUPAC name of 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (CID 42839287) is 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

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

The canonical SMILES for 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is C=C(C)C(O)(C(=C)C)c1ccc(CN(CCC)Cc2ccccc2F)o1.

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

The InChIKey is LSHLZAXXESRSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-6-13-24(14-18-9-7-8-10-20(18)23)15-19-11-12-21(26-19)22(25,16(2)3)17(4)5/h7-12,25H,2,4,6,13-15H2,1,3,5H3.

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

3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol has a molecular weight of 357.47 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2-fluorophenyl)methyl-propylamino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is sourced from PubChem (CID 42839287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).