sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate

C21H18NNaO5 — CID 23681837

IUPACsodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate
SMILESO=C([O-])Cn1cc(OC(c2ccccc2)c2ccccc2)c(=O)cc1CO.[Na+]
InChIInChI=1S/C21H19NO5.Na/c23-14-17-11-18(24)19(12-22(17)13-20(25)26)27-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-12,21,23H,13-14H2,(H,25,26);/q;+1/p-1
InChIKeyAQKRNGHNKKWKJH-UHFFFAOYSA-M
MW387.37 g/mol
LogP-1.74
Rot. Bonds7

About sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate

sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate (PubChem CID 23681837) has the molecular formula C21H18NNaO5 and a molecular weight of 387.37 g/mol. Its IUPAC name is sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namesodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate
PubChem CID23681837
Molecular FormulaC21H18NNaO5
Molecular Weight387.37 g/mol
Exact Mass387.11
IUPAC Namesodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate
SMILESO=C([O-])Cn1cc(OC(c2ccccc2)c2ccccc2)c(=O)cc1CO.[Na+]
InChIInChI=1S/C21H19NO5.Na/c23-14-17-11-18(24)19(12-22(17)13-20(25)26)27-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-12,21,23H,13-14H2,(H,25,26);/q;+1/p-1
InChIKeyAQKRNGHNKKWKJH-UHFFFAOYSA-M
XLogP-1.74
TPSA91.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate?
The IUPAC name of sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate (CID 23681837) is sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate.
What is the SMILES notation for sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate?
The canonical SMILES for sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate is O=C([O-])Cn1cc(OC(c2ccccc2)c2ccccc2)c(=O)cc1CO.[Na+].
What is the InChIKey of sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate?
The InChIKey is AQKRNGHNKKWKJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19NO5.Na/c23-14-17-11-18(24)19(12-22(17)13-20(25)26)27-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-12,21,23H,13-14H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate?
sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate has a molecular weight of 387.37 g/mol, XLogP of -1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-benzhydryloxy-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 23681837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).