benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid

C50H52N4O16 — CID 157485844

IUPACbenzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)COc1ccc(C(=O)O)nc1.CC(C)(C)OC(=O)COc1ccc(C(=O)OCc2ccccc2)nc1.O=C(O)c1ccc(O)cn1.O=C(OCc1ccccc1)c1ccc(O)cn1
InChIInChI=1S/C19H21NO5.C13H11NO3.C12H15NO5.C6H5NO3/c1-19(2,3)25-17(21)13-23-15-9-10-16(20-11-15)18(22)24-12-14-7-5-4-6-8-14;15-11-6-7-12(14-8-11)13(16)17-9-10-4-2-1-3-5-10;1-12(2,3)18-10(14)7-17-8-4-5-9(11(15)16)13-6-8;8-4-1-2-5(6(9)10)7-3-4/h4-11H,12-13H2,1-3H3;1-8,15H,9H2;4-6H,7H2,1-3H3,(H,15,16);1-3,8H,(H,9,10)
InChIKeyBWRXTZUTNSZGOS-UHFFFAOYSA-N
MW964.98 g/mol
LogP7.29
Rot. Bonds14

About benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid

benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid (PubChem CID 157485844) has the molecular formula C50H52N4O16 and a molecular weight of 964.98 g/mol. Its IUPAC name is benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid
PubChem CID157485844
Molecular FormulaC50H52N4O16
Molecular Weight964.98 g/mol
Exact Mass964.34
IUPAC Namebenzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)COc1ccc(C(=O)O)nc1.CC(C)(C)OC(=O)COc1ccc(C(=O)OCc2ccccc2)nc1.O=C(O)c1ccc(O)cn1.O=C(OCc1ccccc1)c1ccc(O)cn1
InChIInChI=1S/C19H21NO5.C13H11NO3.C12H15NO5.C6H5NO3/c1-19(2,3)25-17(21)13-23-15-9-10-16(20-11-15)18(22)24-12-14-7-5-4-6-8-14;15-11-6-7-12(14-8-11)13(16)17-9-10-4-2-1-3-5-10;1-12(2,3)18-10(14)7-17-8-4-5-9(11(15)16)13-6-8;8-4-1-2-5(6(9)10)7-3-4/h4-11H,12-13H2,1-3H3;1-8,15H,9H2;4-6H,7H2,1-3H3,(H,15,16);1-3,8H,(H,9,10)
InChIKeyBWRXTZUTNSZGOS-UHFFFAOYSA-N
XLogP7.29
TPSA290.28 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.98
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid?
The IUPAC name of benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid (CID 157485844) is benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)COc1ccc(C(=O)O)nc1.CC(C)(C)OC(=O)COc1ccc(C(=O)OCc2ccccc2)nc1.O=C(O)c1ccc(O)cn1.O=C(OCc1ccccc1)c1ccc(O)cn1.
What is the InChIKey of benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid?
The InChIKey is BWRXTZUTNSZGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.C13H11NO3.C12H15NO5.C6H5NO3/c1-19(2,3)25-17(21)13-23-15-9-10-16(20-11-15)18(22)24-12-14-7-5-4-6-8-14;15-11-6-7-12(14-8-11)13(16)17-9-10-4-2-1-3-5-10;1-12(2,3)18-10(14)7-17-8-4-5-9(11(15)16)13-6-8;8-4-1-2-5(6(9)10)7-3-4/h4-11H,12-13H2,1-3H3;1-8,15H,9H2;4-6H,7H2,1-3H3,(H,15,16);1-3,8H,(H,9,10).
What are the key properties of benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid?
benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid has a molecular weight of 964.98 g/mol, XLogP of 7.29, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxypyridine-2-carboxylate;benzyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylate;5-hydroxypyridine-2-carboxylic acid;5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 157485844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).