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

C15H13BClNO5 — CID 58292788

IUPAC2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCc1cc(Oc2cc(Cl)ccn2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C15H13BClNO5/c1-8-4-10(22-13-5-9(17)2-3-18-13)6-11-15(8)12(7-14(19)20)23-16(11)21/h2-6,12,21H,7H2,1H3,(H,19,20)
InChIKeyLVHICHVVRBSCEZ-UHFFFAOYSA-N
MW333.54 g/mol
LogP2.07
Rot. Bonds4

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

2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid (PubChem CID 58292788) has the molecular formula C15H13BClNO5 and a molecular weight of 333.54 g/mol. Its IUPAC name is 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
PubChem CID58292788
Molecular FormulaC15H13BClNO5
Molecular Weight333.54 g/mol
Exact Mass333.06
IUPAC Name2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCc1cc(Oc2cc(Cl)ccn2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C15H13BClNO5/c1-8-4-10(22-13-5-9(17)2-3-18-13)6-11-15(8)12(7-14(19)20)23-16(11)21/h2-6,12,21H,7H2,1H3,(H,19,20)
InChIKeyLVHICHVVRBSCEZ-UHFFFAOYSA-N
XLogP2.07
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-1,3-dihydrofuro[3,4-c]pyridin-3-yl]acetic acid
CID 58172989
2-{4-[(6-Chloro-3-pyridinyl)methoxy]phenyl}acetic acid
CID 2768471
[6-(6-Fluoro-pyridin-2-yloxy)-1-hydroxy-1,3-dihydro-benzo[c][1,2]oxaborol-3-yl)-acetic acid
CID 59525529
2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118890361
(3S)-3-[4-[[4-chloro-3-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 140231467
2-[4-Ethoxy-2-fluoro-6-[2-[(4-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]acetic acid
CID 176138626
(3Z)-3-[(3-chloro-4-pyridinyl)methylidene]-6-methoxy-2-benzofuran-1-one
CID 9814465
2-(3-(Carboxymethyl)-1-hydroxy-4-methyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yloxy)isonicotinic acid
CID 50923091
3-[3-[3-[(5-Chloro-2-pyridinyl)oxy]-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 57719544
3-[4-[[1-[(3,5-Dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid
CID 58031854
ethyl 2-[1-hydroxy-6-[(5-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292556
Ethyl 2-(6-(6-chloropyridin-2-yloxy)-1-hydroxy-4-methyl-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetate
CID 58292557

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid?
The IUPAC name of 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid (CID 58292788) is 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid is Cc1cc(Oc2cc(Cl)ccn2)cc2c1C(CC(=O)O)OB2O.
What is the InChIKey of 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid?
The InChIKey is LVHICHVVRBSCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BClNO5/c1-8-4-10(22-13-5-9(17)2-3-18-13)6-11-15(8)12(7-14(19)20)23-16(11)21/h2-6,12,21H,7H2,1H3,(H,19,20).
What are the key properties of 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid?
2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid has a molecular weight of 333.54 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid is sourced from PubChem (CID 58292788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).