2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

C29H33NO4 — CID 143103938

About 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (PubChem CID 143103938) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
• PubChem CID: 143103938
• Molecular Formula: C29H33NO4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.24
• IUPAC Name: 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
• SMILES: CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC=O)c2)c(C)c1
• InChI: InChI=1S/C29H33NO4/c1-4-32-12-13-33-26-14-20(2)29(21(3)15-26)23-7-5-6-22(16-23)18-30-25-8-9-27-24(10-11-31)19-34-28(27)17-25/h5-9,11,14-17,24,30H,4,10,12-13,18-19H2,1-3H3
• InChIKey: TYRGMNNYZDKARN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

The IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (CID 143103938) is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.

What is the SMILES notation for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

The canonical SMILES for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC=O)c2)c(C)c1.

What is the InChIKey of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

The InChIKey is TYRGMNNYZDKARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-4-32-12-13-33-26-14-20(2)29(21(3)15-26)23-7-5-6-22(16-23)18-30-25-8-9-27-24(10-11-31)19-34-28(27)17-25/h5-9,11,14-17,24,30H,4,10,12-13,18-19H2,1-3H3.

What are the key properties of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde has a molecular weight of 459.59 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is sourced from PubChem (CID 143103938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).