3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate

C23H20BrNO4 — CID 102497556

IUPAC3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)nc(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H20BrNO4/c1-3-28-22(26)19-13-20(17-9-11-18(24)12-10-17)25-15(2)21(19)23(27)29-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3
InChIKeyOCXGKEHUQRNITQ-UHFFFAOYSA-N
MW454.32 g/mol
LogP5.35
Rot. Bonds6

About 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate

3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate (PubChem CID 102497556) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate
PubChem CID102497556
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)nc(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H20BrNO4/c1-3-28-22(26)19-13-20(17-9-11-18(24)12-10-17)25-15(2)21(19)23(27)29-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3
InChIKeyOCXGKEHUQRNITQ-UHFFFAOYSA-N
XLogP5.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
CID 102497550
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
benzyl 4-bromo-2-methylbenzoate
CID 22568915
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
ethyl 6-(4-bromophenyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
CID 68787287
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate (CID 102497556) is 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)nc(C)c1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate?
The InChIKey is OCXGKEHUQRNITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-3-28-22(26)19-13-20(17-9-11-18(24)12-10-17)25-15(2)21(19)23(27)29-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3.
What are the key properties of 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate?
3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate has a molecular weight of 454.32 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate is sourced from PubChem (CID 102497556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).