2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

C29H32O5S — CID 167220612

About 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (PubChem CID 167220612) has the molecular formula C29H32O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
• PubChem CID: 167220612
• Molecular Formula: C29H32O5S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
• SMILES: Cc1cc(OCCCS(C)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC=O)c1
• InChI: InChI=1S/C29H32O5S/c1-20-14-26(32-12-5-13-35(3)31)15-21(2)29(20)23-7-4-6-22(16-23)18-33-25-8-9-27-24(10-11-30)19-34-28(27)17-25/h4,6-9,11,14-17,24H,5,10,12-13,18-19H2,1-3H3
• InChIKey: WZGIMYSSBPOUOB-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
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-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

The IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (CID 167220612) is 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.

What is the SMILES notation for 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

The canonical SMILES for 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is Cc1cc(OCCCS(C)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC=O)c1.

What is the InChIKey of 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

The InChIKey is WZGIMYSSBPOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5S/c1-20-14-26(32-12-5-13-35(3)31)15-21(2)29(20)23-7-4-6-22(16-23)18-33-25-8-9-27-24(10-11-30)19-34-28(27)17-25/h4,6-9,11,14-17,24H,5,10,12-13,18-19H2,1-3H3.

What are the key properties of 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?

2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde has a molecular weight of 492.64 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[2,6-dimethyl-4-(3-methylsulfinylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is sourced from PubChem (CID 167220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).