[5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid

C13H13BClNO3 — CID 177270243

IUPAC[5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid
SMILESCc1c(OCc2ccc(Cl)cc2)cncc1B(O)O
InChIInChI=1S/C13H13BClNO3/c1-9-12(14(17)18)6-16-7-13(9)19-8-10-2-4-11(15)5-3-10/h2-7,17-18H,8H2,1H3
InChIKeyDPEOWSKQWLBJNJ-UHFFFAOYSA-N
MW277.52 g/mol
LogP1.30
Rot. Bonds4

About [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid

[5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid (PubChem CID 177270243) has the molecular formula C13H13BClNO3 and a molecular weight of 277.52 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid
PubChem CID177270243
Molecular FormulaC13H13BClNO3
Molecular Weight277.52 g/mol
Exact Mass277.07
IUPAC Name[5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid
SMILESCc1c(OCc2ccc(Cl)cc2)cncc1B(O)O
InChIInChI=1S/C13H13BClNO3/c1-9-12(14(17)18)6-16-7-13(9)19-8-10-2-4-11(15)5-3-10/h2-7,17-18H,8H2,1H3
InChIKeyDPEOWSKQWLBJNJ-UHFFFAOYSA-N
XLogP1.30
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.52
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-5-phenylmethoxypyridine
CID 70023630
1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
[4-[(4-chlorophenyl)methoxy]-3,5-dimethylphenyl]boronic acid;molecular hydrogen
CID 157399619
4-[(4-chlorophenyl)methoxy]-2,3-dimethylbenzamide
CID 23219702
1,4-dichloro-2-[(4-methylphenyl)methoxy]benzene
CID 71651492
4-methyl-3-phenylmethoxy-5-pyridin-3-ylpyridine
CID 175581548
[6-[(4-chlorophenyl)methoxy]pyrazin-2-yl]methanol
CID 66465273
2-chloro-4-[(4-chlorophenyl)methoxy]-6-methyl-1,3,5-triazine
CID 145028932
4-chloro-6-[(4-chlorophenyl)methoxy]-5-methylpyrimidine
CID 65126013
[4-chloro-2-methyl-5-(pyridin-3-ylmethoxy)phenyl]boronic acid
CID 56776616
5-chloro-2-[(4-methylphenyl)methoxy]aniline
CID 19624539

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid?
The IUPAC name of [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid (CID 177270243) is [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid is Cc1c(OCc2ccc(Cl)cc2)cncc1B(O)O.
What is the InChIKey of [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid?
The InChIKey is DPEOWSKQWLBJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BClNO3/c1-9-12(14(17)18)6-16-7-13(9)19-8-10-2-4-11(15)5-3-10/h2-7,17-18H,8H2,1H3.
What are the key properties of [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid?
[5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid has a molecular weight of 277.52 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methoxy]-4-methyl-3-pyridinyl]boronic acid is sourced from PubChem (CID 177270243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).