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

C25H29NO3 — CID 42839392

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

3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (PubChem CID 42839392) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

Molecular Properties

• Compound Name: 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• PubChem CID: 42839392
• Molecular Formula: C25H29NO3
• Molecular Weight: 391.51 g/mol
• Exact Mass: 391.21
• IUPAC Name: 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]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(C)c2)Cc2ccco2)o1
• InChI: InChI=1S/C25H29NO3/c1-18(2)25(27,19(3)4)24-12-11-23(29-24)17-26(16-22-10-7-13-28-22)15-21-9-6-8-20(5)14-21/h6-14,27H,1,3,15-17H2,2,4-5H3
• InChIKey: PYKXVIOYGJEQGQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.51
LogP ≤ 5	5.72
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-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The IUPAC name of 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (CID 42839392) is 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

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

The canonical SMILES for 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]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(C)c2)Cc2ccco2)o1.

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

The InChIKey is PYKXVIOYGJEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18(2)25(27,19(3)4)24-12-11-23(29-24)17-26(16-22-10-7-13-28-22)15-21-9-6-8-20(5)14-21/h6-14,27H,1,3,15-17H2,2,4-5H3.

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

3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol has a molecular weight of 391.51 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[furan-2-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is sourced from PubChem (CID 42839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).