5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

C21H22BrNO5 — CID 22898678

IUPAC5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCC2CCCO2)c1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrNO5/c1-12-17(20(24)26-3)19(14-6-4-7-15(22)10-14)18(13(2)23-12)21(25)28-11-16-8-5-9-27-16/h4,6-7,10,16H,5,8-9,11H2,1-3H3
InChIKeyHHCBFRDLPOMWQA-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.25
Rot. Bonds5

About 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 22898678) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID22898678
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCC2CCCO2)c1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrNO5/c1-12-17(20(24)26-3)19(14-6-4-7-15(22)10-14)18(13(2)23-12)21(25)28-11-16-8-5-9-27-16/h4,6-7,10,16H,5,8-9,11H2,1-3H3
InChIKeyHHCBFRDLPOMWQA-UHFFFAOYSA-N
XLogP4.25
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898679
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(2-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898675
hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
CID 56626213
6-(3-bromophenyl)-2-methyl-N-[2-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 55631668
oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 60599239
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5099714
dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1282999
methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
CID 131992608
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
[(2R)-oxolan-2-yl]methyl 2-methyl-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 42352991

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (CID 22898678) is 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OCC2CCCO2)c1-c1cccc(Br)c1.
What is the InChIKey of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is HHCBFRDLPOMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-12-17(20(24)26-3)19(14-6-4-7-15(22)10-14)18(13(2)23-12)21(25)28-11-16-8-5-9-27-16/h4,6-7,10,16H,5,8-9,11H2,1-3H3.
What are the key properties of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 448.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 22898678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).