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

C17H17BClNO5 — CID 58292557

IUPACethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cccc(Cl)n3)cc(C)c21
InChIInChI=1S/C17H17BClNO5/c1-3-23-16(21)9-13-17-10(2)7-11(8-12(17)18(22)25-13)24-15-6-4-5-14(19)20-15/h4-8,13,22H,3,9H2,1-2H3
InChIKeySQNXKXZCSATXFT-UHFFFAOYSA-N
MW361.59 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292557) has the molecular formula C17H17BClNO5 and a molecular weight of 361.59 g/mol. Its IUPAC name is ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID58292557
Molecular FormulaC17H17BClNO5
Molecular Weight361.59 g/mol
Exact Mass361.09
IUPAC Nameethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cccc(Cl)n3)cc(C)c21
InChIInChI=1S/C17H17BClNO5/c1-3-23-16(21)9-13-17-10(2)7-11(8-12(17)18(22)25-13)24-15-6-4-5-14(19)20-15/h4-8,13,22H,3,9H2,1-2H3
InChIKeySQNXKXZCSATXFT-UHFFFAOYSA-N
XLogP2.55
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292557) is ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)CC1OB(O)c2cc(Oc3cccc(Cl)n3)cc(C)c21.
What is the InChIKey of ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is SQNXKXZCSATXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BClNO5/c1-3-23-16(21)9-13-17-10(2)7-11(8-12(17)18(22)25-13)24-15-6-4-5-14(19)20-15/h4-8,13,22H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 361.59 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(6-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).