(3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone

C98H102Br2I4N2O20 — CID 160852502

About (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone

(3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone (PubChem CID 160852502) has the molecular formula C98H102Br2I4N2O20 and a molecular weight of 2295.31 g/mol. Its IUPAC name is (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone.

Molecular Properties

• Compound Name: (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone
• PubChem CID: 160852502
• Molecular Formula: C98H102Br2I4N2O20
• Molecular Weight: 2295.31 g/mol
• Exact Mass: 2292.16
• IUPAC Name: (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone
• SMILES: CCCCCc1oc2cc(CCCCO)c(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCCCCc1oc2cc(CCCCO)c(O)cc2c1C(=O)c1cc(I)c(O)c(I)c1.CCCCCc1oc2cc(CCCCO)c(O)cc2c1C(=O)c1cc(N)c(O)c(N)c1.CCc1oc2cc(CC(=O)Cc3ccccc3)c(O)cc2c1C(=O)c1cc(I)c(O)c(I)c1
• InChI: InChI=1S/C26H20I2O5.C24H26Br2O5.C24H26I2O5.C24H30N2O5/c1-2-22-24(25(31)16-10-19(27)26(32)20(28)11-16)18-13-21(30)15(12-23(18)33-22)9-17(29)8-14-6-4-3-5-7-14;3*1-2-3-4-8-20-22(23(29)15-10-17(25)24(30)18(26)11-15)16-13-19(28)14(7-5-6-9-27)12-21(16)31-20/h3-7,10-13,30,32H,2,8-9H2,1H3;2*10-13,27-28,30H,2-9H2,1H3;10-13,27-28,30H,2-9,25-26H2,1H3
• InChIKey: SJLBUYPMXFTFKA-UHFFFAOYSA-N
• XLogP: 23.47
• TPSA: 412.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.31
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone?

The IUPAC name of (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone (CID 160852502) is (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone.

What is the SMILES notation for (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone?

The canonical SMILES for (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone is CCCCCc1oc2cc(CCCCO)c(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCCCCc1oc2cc(CCCCO)c(O)cc2c1C(=O)c1cc(I)c(O)c(I)c1.CCCCCc1oc2cc(CCCCO)c(O)cc2c1C(=O)c1cc(N)c(O)c(N)c1.CCc1oc2cc(CC(=O)Cc3ccccc3)c(O)cc2c1C(=O)c1cc(I)c(O)c(I)c1.

What is the InChIKey of (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone?

The InChIKey is SJLBUYPMXFTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20I2O5.C24H26Br2O5.C24H26I2O5.C24H30N2O5/c1-2-22-24(25(31)16-10-19(27)26(32)20(28)11-16)18-13-21(30)15(12-23(18)33-22)9-17(29)8-14-6-4-3-5-7-14;3*1-2-3-4-8-20-22(23(29)15-10-17(25)24(30)18(26)11-15)16-13-19(28)14(7-5-6-9-27)12-21(16)31-20/h3-7,10-13,30,32H,2,8-9H2,1H3;2*10-13,27-28,30H,2-9H2,1H3;10-13,27-28,30H,2-9,25-26H2,1H3.

What are the key properties of (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone?

(3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone has a molecular weight of 2295.31 g/mol, XLogP of 23.47, 37 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-diamino-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;(3,5-dibromo-4-hydroxyphenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone;1-[2-ethyl-5-hydroxy-3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-6-yl]-3-phenylpropan-2-one;(4-hydroxy-3,5-diiodophenyl)-[5-hydroxy-6-(4-hydroxybutyl)-2-pentyl-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 160852502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).