methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C17H18BrNO6 — CID 58277229

IUPACmethyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)c(Br)cn1CC(O)CO
InChIInChI=1S/C17H18BrNO6/c1-24-17(23)14-16(25-10-11-5-3-2-4-6-11)15(22)13(18)8-19(14)7-12(21)9-20/h2-6,8,12,20-21H,7,9-10H2,1H3
InChIKeyBQCJQVPKXUQHNJ-UHFFFAOYSA-N
MW412.24 g/mol
LogP1.33
Rot. Bonds7

About methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate

methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 58277229) has the molecular formula C17H18BrNO6 and a molecular weight of 412.24 g/mol. Its IUPAC name is methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
PubChem CID58277229
Molecular FormulaC17H18BrNO6
Molecular Weight412.24 g/mol
Exact Mass411.03
IUPAC Namemethyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)c(Br)cn1CC(O)CO
InChIInChI=1S/C17H18BrNO6/c1-24-17(23)14-16(25-10-11-5-3-2-4-6-11)15(22)13(18)8-19(14)7-12(21)9-20/h2-6,8,12,20-21H,7,9-10H2,1H3
InChIKeyBQCJQVPKXUQHNJ-UHFFFAOYSA-N
XLogP1.33
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 58277229) is methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1c(OCc2ccccc2)c(=O)c(Br)cn1CC(O)CO.
What is the InChIKey of methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is BQCJQVPKXUQHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO6/c1-24-17(23)14-16(25-10-11-5-3-2-4-6-11)15(22)13(18)8-19(14)7-12(21)9-20/h2-6,8,12,20-21H,7,9-10H2,1H3.
What are the key properties of methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 412.24 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 58277229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).