[2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O9 — CID 67288576

About [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid

[2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 67288576) has the molecular formula C23H25F3N2O9 and a molecular weight of 530.45 g/mol. Its IUPAC name is [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67288576
• Molecular Formula: C23H25F3N2O9
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.15
• IUPAC Name: [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C(=O)c2c(NCCN)oc3c(O)c(OC)ccc23)cc(OC)c1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N2O7.C2HF3O2/c1-26-13-6-5-12-16(21(23-8-7-22)30-19(12)18(13)25)17(24)11-9-14(27-2)20(29-4)15(10-11)28-3;3-2(4,5)1(6)7/h5-6,9-10,23,25H,7-8,22H2,1-4H3;(H,6,7)
• InChIKey: ISMOXBWZFTUYSB-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 162.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 67288576) is [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid is COc1cc(C(=O)c2c(NCCN)oc3c(O)c(OC)ccc23)cc(OC)c1OC.O=C(O)C(F)(F)F.

What is the InChIKey of [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ISMOXBWZFTUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7.C2HF3O2/c1-26-13-6-5-12-16(21(23-8-7-22)30-19(12)18(13)25)17(24)11-9-14(27-2)20(29-4)15(10-11)28-3;3-2(4,5)1(6)7/h5-6,9-10,23,25H,7-8,22H2,1-4H3;(H,6,7).

What are the key properties of [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

[2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 530.45 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminoethylamino)-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67288576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).