diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

C20H24BrNO4 — CID 1300151

IUPACdiethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccccc1Br
InChIInChI=1S/C20H24BrNO4/c1-5-25-19(23)15-11-22(13(3)4)12-16(20(24)26-6-2)18(15)14-9-7-8-10-17(14)21/h7-13,18H,5-6H2,1-4H3
InChIKeyZTGSUYAIIFMBQV-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.15
Rot. Bonds6

About diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1300151) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID1300151
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Namediethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccccc1Br
InChIInChI=1S/C20H24BrNO4/c1-5-25-19(23)15-11-22(13(3)4)12-16(20(24)26-6-2)18(15)14-9-7-8-10-17(14)21/h7-13,18H,5-6H2,1-4H3
InChIKeyZTGSUYAIIFMBQV-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 614305
CID 614305
CID 4204578
CID 4204578
CID 614266
CID 614266
CID 1368638
CID 1368638
CID 2265768
CID 2265768
CID 44248701
CID 44248701
CID 2919903
CID 2919903
CID 1215180
CID 1215180
CID 1336691
CID 1336691
CID 1123516
CID 1123516
CID 121499161
CID 121499161
CID 801052
CID 801052

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (CID 1300151) is diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccccc1Br.
What is the InChIKey of diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZTGSUYAIIFMBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-5-25-19(23)15-11-22(13(3)4)12-16(20(24)26-6-2)18(15)14-9-7-8-10-17(14)21/h7-13,18H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-bromophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1300151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).