6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide

C30H27I2NO5 — CID 161035221

About 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide

6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide (PubChem CID 161035221) has the molecular formula C30H27I2NO5 and a molecular weight of 735.36 g/mol. Its IUPAC name is 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide
• PubChem CID: 161035221
• Molecular Formula: C30H27I2NO5
• Molecular Weight: 735.36 g/mol
• Exact Mass: 735.00
• IUPAC Name: 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide
• SMILES: C=C(Cc1ccccc1)Oc1ccc2c(C(=O)c3cc(I)c(O)c(I)c3)c(CCCCCC(N)=O)oc2c1
• InChI: InChI=1S/C30H27I2NO5/c1-18(14-19-8-4-2-5-9-19)37-21-12-13-22-26(17-21)38-25(10-6-3-7-11-27(33)34)28(22)29(35)20-15-23(31)30(36)24(32)16-20/h2,4-5,8-9,12-13,15-17,36H,1,3,6-7,10-11,14H2,(H2,33,34)
• InChIKey: ADGGQOVPJXWZGD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 102.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.36
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide?

The IUPAC name of 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide (CID 161035221) is 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide.

What is the SMILES notation for 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide?

The canonical SMILES for 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide is C=C(Cc1ccccc1)Oc1ccc2c(C(=O)c3cc(I)c(O)c(I)c3)c(CCCCCC(N)=O)oc2c1.

What is the InChIKey of 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide?

The InChIKey is ADGGQOVPJXWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27I2NO5/c1-18(14-19-8-4-2-5-9-19)37-21-12-13-22-26(17-21)38-25(10-6-3-7-11-27(33)34)28(22)29(35)20-15-23(31)30(36)24(32)16-20/h2,4-5,8-9,12-13,15-17,36H,1,3,6-7,10-11,14H2,(H2,33,34).

What are the key properties of 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide?

6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide has a molecular weight of 735.36 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-hydroxy-3,5-diiodobenzoyl)-6-(3-phenylprop-1-en-2-yloxy)-1-benzofuran-2-yl]hexanamide is sourced from PubChem (CID 161035221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).