ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid

C32H36BCl3N4O8 — CID 158220324

IUPACethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid
SMILESCC(C)Oc1ccc(B(O)O)cn1.CCOC(=O)c1ccc(-c2ccc(OC(C)C)nc2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C16H17ClN2O3.C8H12BNO3.C8H7Cl2NO2/c1-4-21-16(20)12-6-7-13(19-15(12)17)11-5-8-14(18-9-11)22-10(2)3;1-6(2)13-8-4-3-7(5-10-8)9(11)12;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5-10H,4H2,1-3H3;3-6,11-12H,1-2H3;3-4H,2H2,1H3
InChIKeyGDDWMMCWADIRCE-UHFFFAOYSA-N
MW721.83 g/mol
LogP5.87
Rot. Bonds10

About ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid

ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid (PubChem CID 158220324) has the molecular formula C32H36BCl3N4O8 and a molecular weight of 721.83 g/mol. Its IUPAC name is ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Nameethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid
PubChem CID158220324
Molecular FormulaC32H36BCl3N4O8
Molecular Weight721.83 g/mol
Exact Mass720.17
IUPAC Nameethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid
SMILESCC(C)Oc1ccc(B(O)O)cn1.CCOC(=O)c1ccc(-c2ccc(OC(C)C)nc2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C16H17ClN2O3.C8H12BNO3.C8H7Cl2NO2/c1-4-21-16(20)12-6-7-13(19-15(12)17)11-5-8-14(18-9-11)22-10(2)3;1-6(2)13-8-4-3-7(5-10-8)9(11)12;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5-10H,4H2,1-3H3;3-6,11-12H,1-2H3;3-4H,2H2,1H3
InChIKeyGDDWMMCWADIRCE-UHFFFAOYSA-N
XLogP5.87
TPSA163.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.83
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylic acid
CID 121254066
ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
CID 175912460
ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 121252651
ethyl 6-(4-chlorophenyl)-2-ethylpyridine-3-carboxylate
CID 116532919
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
2-chloro-6-propan-2-yloxypyridine-3-carboxylic acid
CID 86618835
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate
CID 68699637
2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen
CID 157450566
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid?
The IUPAC name of ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid (CID 158220324) is ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid.
What is the SMILES notation for ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid?
The canonical SMILES for ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid is CC(C)Oc1ccc(B(O)O)cn1.CCOC(=O)c1ccc(-c2ccc(OC(C)C)nc2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid?
The InChIKey is GDDWMMCWADIRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3.C8H12BNO3.C8H7Cl2NO2/c1-4-21-16(20)12-6-7-13(19-15(12)17)11-5-8-14(18-9-11)22-10(2)3;1-6(2)13-8-4-3-7(5-10-8)9(11)12;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5-10H,4H2,1-3H3;3-6,11-12H,1-2H3;3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid?
ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid has a molecular weight of 721.83 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;(6-propan-2-yloxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 158220324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).