ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid

C36H38B2O10 — CID 160590447

About ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid

ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid (PubChem CID 160590447) has the molecular formula C36H38B2O10 and a molecular weight of 652.31 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid.

Molecular Properties

• Compound Name: ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
• PubChem CID: 160590447
• Molecular Formula: C36H38B2O10
• Molecular Weight: 652.31 g/mol
• Exact Mass: 652.27
• IUPAC Name: ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
• SMILES: CCOC(=O)CC1OB(O)c2cc(Oc3cccc(C)c3)cc(C)c21.Cc1cccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)O)c1
• InChI: InChI=1S/C19H21BO5.C17H17BO5/c1-4-23-18(21)11-17-19-13(3)9-15(10-16(19)20(22)25-17)24-14-7-5-6-12(2)8-14;1-10-4-3-5-12(6-10)22-13-7-11(2)17-14(8-13)18(21)23-15(17)9-16(19)20/h5-10,17,22H,4,11H2,1-3H3;3-8,15,21H,9H2,1-2H3,(H,19,20)
• InChIKey: RCYCBHDULWTELR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?

The IUPAC name of ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid (CID 160590447) is ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid.

What is the SMILES notation for ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?

The canonical SMILES for ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid is CCOC(=O)CC1OB(O)c2cc(Oc3cccc(C)c3)cc(C)c21.Cc1cccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)O)c1.

What is the InChIKey of ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?

The InChIKey is RCYCBHDULWTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO5.C17H17BO5/c1-4-23-18(21)11-17-19-13(3)9-15(10-16(19)20(22)25-17)24-14-7-5-6-12(2)8-14;1-10-4-3-5-12(6-10)22-13-7-11(2)17-14(8-13)18(21)23-15(17)9-16(19)20/h5-10,17,22H,4,11H2,1-3H3;3-8,15,21H,9H2,1-2H3,(H,19,20).

What are the key properties of ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?

ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid has a molecular weight of 652.31 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid is sourced from PubChem (CID 160590447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).