1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol

C31H40F2O4S — CID 153139364

About 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol

1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol (PubChem CID 153139364) has the molecular formula C31H40F2O4S and a molecular weight of 546.72 g/mol. Its IUPAC name is 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
• PubChem CID: 153139364
• Molecular Formula: C31H40F2O4S
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.26
• IUPAC Name: 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
• SMILES: C=C(C)C(O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
• InChI: InChI=1S/C31H40F2O4S/c1-5-6-7-10-23-11-14-26(28(19-23)35-4)29-20-24-12-13-25(21-27(24)37-29)38-18-9-16-31(32,33)15-8-17-36-30(34)22(2)3/h11-14,19-21,30,34H,2,5-10,15-18H2,1,3-4H3
• InChIKey: VYHRFMAVXYULPB-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 51.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol?

The IUPAC name of 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol (CID 153139364) is 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol.

What is the SMILES notation for 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol?

The canonical SMILES for 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol is C=C(C)C(O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.

What is the InChIKey of 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol?

The InChIKey is VYHRFMAVXYULPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O4S/c1-5-6-7-10-23-11-14-26(28(19-23)35-4)29-20-24-12-13-25(21-27(24)37-29)38-18-9-16-31(32,33)15-8-17-36-30(34)22(2)3/h11-14,19-21,30,34H,2,5-10,15-18H2,1,3-4H3.

What are the key properties of 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol?

1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol has a molecular weight of 546.72 g/mol, XLogP of 9.04, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 153139364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).