phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate

C30H28BCl5N2O6 — CID 158310700

IUPACphenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)c(Cl)c(-c2ccccc2)n1.CC(C)OC(=O)c1cc(Cl)c(Cl)c(Cl)n1.OB(O)c1ccccc1
InChIInChI=1S/C15H13Cl2NO2.C9H8Cl3NO2.C6H7BO2/c1-9(2)20-15(19)12-8-11(16)13(17)14(18-12)10-6-4-3-5-7-10;1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6;8-7(9)6-4-2-1-3-5-6/h3-9H,1-2H3;3-4H,1-2H3;1-5,8-9H
InChIKeyGNQKWVBDPNMTOQ-UHFFFAOYSA-N
MW700.64 g/mol
LogP7.59
Rot. Bonds6

About phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate

phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate (PubChem CID 158310700) has the molecular formula C30H28BCl5N2O6 and a molecular weight of 700.64 g/mol. Its IUPAC name is phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namephenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate
PubChem CID158310700
Molecular FormulaC30H28BCl5N2O6
Molecular Weight700.64 g/mol
Exact Mass698.05
IUPAC Namephenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)c(Cl)c(-c2ccccc2)n1.CC(C)OC(=O)c1cc(Cl)c(Cl)c(Cl)n1.OB(O)c1ccccc1
InChIInChI=1S/C15H13Cl2NO2.C9H8Cl3NO2.C6H7BO2/c1-9(2)20-15(19)12-8-11(16)13(17)14(18-12)10-6-4-3-5-7-10;1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6;8-7(9)6-4-2-1-3-5-6/h3-9H,1-2H3;3-4H,1-2H3;1-5,8-9H
InChIKeyGNQKWVBDPNMTOQ-UHFFFAOYSA-N
XLogP7.59
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]-6-methylpyridine-2-carboxylic acid
CID 168268886
2-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075
2,6-Pyridinediylbis(methylene) bis(4-chlorobenzoate)
CID 1068857
1-Oxo-1-phenylpropan-2-YL 3,6-dichloropyridine-2-carboxylate
CID 24981693
2,6-Pyridinedicarboxylic acid, di(4-chlorobenzyl) ester
CID 85802368
Bis[(3-chlorophenyl)methyl] pyridine-2,6-dicarboxylate
CID 18225847
Isopropyl 5-chloro-6-phenylpicolinate
CID 102503459
Methyl 4-chloro-6-(4'-fluoro-[1,1'-biphenyl]-4-yl)picolinate
CID 66801409
Isopropyl 6-(4-chlorophenyl)-4,5-difluoropicolinate
CID 86709878
Ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89474606
6-[[4-[(4-Chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 89474608

Frequently Asked Questions

What is the IUPAC name of phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate (CID 158310700) is phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate is CC(C)OC(=O)c1cc(Cl)c(Cl)c(-c2ccccc2)n1.CC(C)OC(=O)c1cc(Cl)c(Cl)c(Cl)n1.OB(O)c1ccccc1.
What is the InChIKey of phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate?
The InChIKey is GNQKWVBDPNMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2.C9H8Cl3NO2.C6H7BO2/c1-9(2)20-15(19)12-8-11(16)13(17)14(18-12)10-6-4-3-5-7-10;1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6;8-7(9)6-4-2-1-3-5-6/h3-9H,1-2H3;3-4H,1-2H3;1-5,8-9H.
What are the key properties of phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate?
phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate has a molecular weight of 700.64 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenylboronic acid;propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 158310700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).