2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

C32H39I2NO11 — CID 10147575

About 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate (PubChem CID 10147575) has the molecular formula C32H39I2NO11 and a molecular weight of 867.47 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
• PubChem CID: 10147575
• Molecular Formula: C32H39I2NO11
• Molecular Weight: 867.47 g/mol
• Exact Mass: 867.06
• IUPAC Name: 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
• SMILES: CCN(CC)CCOc1c(I)cc(C(=O)c2c(CC(=O)OC(C)C(C)C)oc3ccccc23)cc1I.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C28H33I2NO5.C4H6O6/c1-6-31(7-2)12-13-34-28-21(29)14-19(15-22(28)30)27(33)26-20-10-8-9-11-23(20)36-24(26)16-25(32)35-18(5)17(3)4;5-1(3(7)8)2(6)4(9)10/h8-11,14-15,17-18H,6-7,12-13,16H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: LBHBOEGDVQWDHW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 184.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	867.47
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate (CID 10147575) is 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate is CCN(CC)CCOc1c(I)cc(C(=O)c2c(CC(=O)OC(C)C(C)C)oc3ccccc23)cc1I.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?

The InChIKey is LBHBOEGDVQWDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33I2NO5.C4H6O6/c1-6-31(7-2)12-13-34-28-21(29)14-19(15-22(28)30)27(33)26-20-10-8-9-11-23(20)36-24(26)16-25(32)35-18(5)17(3)4;5-1(3(7)8)2(6)4(9)10/h8-11,14-15,17-18H,6-7,12-13,16H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate?

2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate has a molecular weight of 867.47 g/mol, XLogP of 4.60, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;3-methylbutan-2-yl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 10147575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).