sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide

C32H31B2Cl2N2NaO11 — CID 161316812

About sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide

sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide (PubChem CID 161316812) has the molecular formula C32H31B2Cl2N2NaO11 and a molecular weight of 735.12 g/mol. Its IUPAC name is sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
• PubChem CID: 161316812
• Molecular Formula: C32H31B2Cl2N2NaO11
• Molecular Weight: 735.12 g/mol
• Exact Mass: 734.14
• IUPAC Name: sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
• SMILES: CCOC(=O)CC1OB(O)c2cc(Oc3cc(Cl)ccn3)cc(C)c21.Cc1cc(Oc2cc(Cl)ccn2)cc2c1C(CC(=O)O)OB2O.[Na+].[OH-]
• InChI: InChI=1S/C17H17BClNO5.C15H13BClNO5.Na.H2O/c1-3-23-16(21)9-14-17-10(2)6-12(8-13(17)18(22)25-14)24-15-7-11(19)4-5-20-15;1-8-4-10(22-13-5-9(17)2-3-18-13)6-11-15(8)12(7-14(19)20)23-16(11)21;;/h4-8,14,22H,3,9H2,1-2H3;2-6,12,21H,7H2,1H3,(H,19,20);;1H2/q;;+1;/p-1
• InChIKey: VJPJYYWAQHCCIY-UHFFFAOYSA-M
• XLogP: 1.44
• TPSA: 196.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.12
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide (CID 161316812) is sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide.

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

The canonical SMILES for sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide is CCOC(=O)CC1OB(O)c2cc(Oc3cc(Cl)ccn3)cc(C)c21.Cc1cc(Oc2cc(Cl)ccn2)cc2c1C(CC(=O)O)OB2O.[Na+].[OH-].

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

The InChIKey is VJPJYYWAQHCCIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17BClNO5.C15H13BClNO5.Na.H2O/c1-3-23-16(21)9-14-17-10(2)6-12(8-13(17)18(22)25-14)24-15-7-11(19)4-5-20-15;1-8-4-10(22-13-5-9(17)2-3-18-13)6-11-15(8)12(7-14(19)20)23-16(11)21;;/h4-8,14,22H,3,9H2,1-2H3;2-6,12,21H,7H2,1H3,(H,19,20);;1H2/q;;+1;/p-1.

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

sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide has a molecular weight of 735.12 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide is sourced from PubChem (CID 161316812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).