diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate

C21H32BrNO5 — CID 69296151

IUPACdiethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1nccc(OCCCCCCCCCCBr)c1C(=O)OCC
InChIInChI=1S/C21H32BrNO5/c1-3-26-20(24)18-17(13-15-23-19(18)21(25)27-4-2)28-16-12-10-8-6-5-7-9-11-14-22/h13,15H,3-12,14,16H2,1-2H3
InChIKeyMCVRQJFOLDVMED-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.33
Rot. Bonds15

About diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate

diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate (PubChem CID 69296151) has the molecular formula C21H32BrNO5 and a molecular weight of 458.39 g/mol. Its IUPAC name is diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate
PubChem CID69296151
Molecular FormulaC21H32BrNO5
Molecular Weight458.39 g/mol
Exact Mass457.15
IUPAC Namediethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1nccc(OCCCCCCCCCCBr)c1C(=O)OCC
InChIInChI=1S/C21H32BrNO5/c1-3-26-20(24)18-17(13-15-23-19(18)21(25)27-4-2)28-16-12-10-8-6-5-7-9-11-14-22/h13,15H,3-12,14,16H2,1-2H3
InChIKeyMCVRQJFOLDVMED-UHFFFAOYSA-N
XLogP5.33
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-4-methoxypyridine-3-carboxylate
CID 90167118
ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
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ethane;ethyl 3-aminopyridine-2-carboxylate
CID 143635646
ethyl 3-aminopyridine-2-carboxylate
CID 565054
butyl 4-butoxy-2-chloropyridine-3-carboxylate
CID 122551404
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate
CID 142279153
3-(6-bromohexoxy)-2-methylpyridine
CID 145360692
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate (CID 69296151) is diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate is CCOC(=O)c1nccc(OCCCCCCCCCCBr)c1C(=O)OCC.
What is the InChIKey of diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate?
The InChIKey is MCVRQJFOLDVMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO5/c1-3-26-20(24)18-17(13-15-23-19(18)21(25)27-4-2)28-16-12-10-8-6-5-7-9-11-14-22/h13,15H,3-12,14,16H2,1-2H3.
What are the key properties of diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate?
diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate has a molecular weight of 458.39 g/mol, XLogP of 5.33, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate is sourced from PubChem (CID 69296151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).