2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane

C37H53FO5S — CID 67962061

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (PubChem CID 67962061) has the molecular formula C37H53FO5S and a molecular weight of 628.89 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.

Molecular Properties

• Compound Name: 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
• PubChem CID: 67962061
• Molecular Formula: C37H53FO5S
• Molecular Weight: 628.89 g/mol
• Exact Mass: 628.36
• IUPAC Name: 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
• SMILES: CCCCOCC1OC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(OCCCC)C(OCCCC)C1OCCCC
• InChI: InChI=1S/C37H53FO5S/c1-5-9-19-39-26-32-35(40-20-10-6-2)37(42-22-12-8-4)36(41-21-11-7-3)34(43-32)28-17-18-31(38)29(23-28)25-30-24-27-15-13-14-16-33(27)44-30/h13-18,23-24,32,34-37H,5-12,19-22,25-26H2,1-4H3
• InChIKey: GUKXKUDWLZUZRL-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.89
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (CID 67962061) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.

What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is CCCCOCC1OC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(OCCCC)C(OCCCC)C1OCCCC.

What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

The InChIKey is GUKXKUDWLZUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53FO5S/c1-5-9-19-39-26-32-35(40-20-10-6-2)37(42-22-12-8-4)36(41-21-11-7-3)34(43-32)28-17-18-31(38)29(23-28)25-30-24-27-15-13-14-16-33(27)44-30/h13-18,23-24,32,34-37H,5-12,19-22,25-26H2,1-4H3.

What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane has a molecular weight of 628.89 g/mol, XLogP of 9.44, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is sourced from PubChem (CID 67962061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).