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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Related Compounds

2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(2-phenylsulfanylethyl)acetamide
CID 56761933
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
CID 56761874
2-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methoxy]isoindole-1,3-dione
CID 11388071
1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one
CID 19918043
2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 56763704
2-(hydroxymethyl)-5-[[3-[2-[hydroxy(phenyl)methyl]phenyl]phenyl]-phenylmethoxy]-1H-pyridin-4-one
CID 123958163
benzhydryl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 101006718
(2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 172939288
benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
CID 18965030
sodium 2-benzhydrylsulfanylacetate
CID 23709373
1-(4-benzhydryloxy-3-hydroxyphenyl)ethanone
CID 10781818
5-amino-2-benzhydryloxy-N-tert-butylbenzamide
CID 23019199

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).