bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate

C20H16BCl2NO3 — CID 11704019

IUPACbis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
SMILESCc1ccc(B(OC(=O)c2ncccc2O)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKeyZTLSOLUCMQEGEA-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.67
Rot. Bonds4

About bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate

bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate (PubChem CID 11704019) has the molecular formula C20H16BCl2NO3 and a molecular weight of 400.07 g/mol. Its IUPAC name is bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate.

Molecular Properties

Compound Namebis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
PubChem CID11704019
Molecular FormulaC20H16BCl2NO3
Molecular Weight400.07 g/mol
Exact Mass399.06
IUPAC Namebis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
SMILESCc1ccc(B(OC(=O)c2ncccc2O)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKeyZTLSOLUCMQEGEA-UHFFFAOYSA-N
XLogP3.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Chlorophenyl)-3-hydroxy-2-pyridinecarboxylic acid
CID 67212091
Bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate
CID 10475087
Bis(4-chloro-2-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
CID 11858003
Bis(3-fluorophenyl)boranyl 3-hydroxypyridine-2-carboxylate
CID 44420122
Bis(3-chloro-4-ethoxyphenyl)boranyl 3-hydroxypyridine-2-carboxylate
CID 44420093
Bis[3-chloro-4-(dimethylamino)phenyl]boranyl 3-hydroxypyridine-2-carboxylate
CID 44420097
[(3-Chloro-4-methylphenyl)-(4-methylphenyl)boranyl] 3-hydroxypyridine-2-carboxylate
CID 44420098
Bis(3-chlorophenyl)boranyl 3-hydroxypyridine-2-carboxylate
CID 44420102
Bis(4-chlorophenyl)boranyl 3-hydroxypyridine-2-carboxylate
CID 44420103
[(3-Chlorophenyl)-pyridin-3-ylboranyl] 3-hydroxypyridine-2-carboxylate
CID 44420105
Bis(3-chloro-4-methylphenyl)boranyl 3-acetyloxypyridine-2-carboxylate
CID 44420107
[(4-Chlorophenyl)-pyridin-3-ylboranyl] 3-hydroxypyridine-2-carboxylate
CID 44420109

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
The IUPAC name of bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate (CID 11704019) is bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate.
What is the SMILES notation for bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
The canonical SMILES for bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate is Cc1ccc(B(OC(=O)c2ncccc2O)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
The InChIKey is ZTLSOLUCMQEGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3.
What are the key properties of bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate?
bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate has a molecular weight of 400.07 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate is sourced from PubChem (CID 11704019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).