(3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone

C81H76Br2I2N2O9 — CID 159458102

About (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone

(3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone (PubChem CID 159458102) has the molecular formula C81H76Br2I2N2O9 and a molecular weight of 1635.12 g/mol. Its IUPAC name is (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone.

Molecular Properties

• Compound Name: (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone
• PubChem CID: 159458102
• Molecular Formula: C81H76Br2I2N2O9
• Molecular Weight: 1635.12 g/mol
• Exact Mass: 1632.20
• IUPAC Name: (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone
• SMILES: CCCc1oc2cc(CCCc3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCCc1oc2cc(CCCc3ccccc3)ccc2c1C(=O)c1cc(I)c(O)c(I)c1.CCCc1oc2cc(CCCc3ccccc3)ccc2c1C(=O)c1cc(N)c(O)c(N)c1
• InChI: InChI=1S/C27H24Br2O3.C27H24I2O3.C27H28N2O3/c3*1-2-7-23-25(26(30)19-15-21(28)27(31)22(29)16-19)20-13-12-18(14-24(20)32-23)11-6-10-17-8-4-3-5-9-17/h2*3-5,8-9,12-16,31H,2,6-7,10-11H2,1H3;3-5,8-9,12-16,31H,2,6-7,10-11,28-29H2,1H3
• InChIKey: LUFVVKMJGFPRFI-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 203.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.12
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone?

The IUPAC name of (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone (CID 159458102) is (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone.

What is the SMILES notation for (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone?

The canonical SMILES for (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone is CCCc1oc2cc(CCCc3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCCc1oc2cc(CCCc3ccccc3)ccc2c1C(=O)c1cc(I)c(O)c(I)c1.CCCc1oc2cc(CCCc3ccccc3)ccc2c1C(=O)c1cc(N)c(O)c(N)c1.

What is the InChIKey of (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone?

The InChIKey is LUFVVKMJGFPRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2O3.C27H24I2O3.C27H28N2O3/c3*1-2-7-23-25(26(30)19-15-21(28)27(31)22(29)16-19)20-13-12-18(14-24(20)32-23)11-6-10-17-8-4-3-5-9-17/h2*3-5,8-9,12-16,31H,2,6-7,10-11H2,1H3;3-5,8-9,12-16,31H,2,6-7,10-11,28-29H2,1H3.

What are the key properties of (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone?

(3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone has a molecular weight of 1635.12 g/mol, XLogP of 21.39, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-diamino-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone;(4-hydroxy-3,5-diiodophenyl)-[6-(3-phenylpropyl)-2-propyl-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 159458102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).