5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

C19H21NO6 — CID 165477378

IUPAC5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cccc(CO)c2)cc(C(=O)O)c1=O
InChIInChI=1S/C19H21NO6/c1-19(2,3)26-16(22)10-20-9-14(8-15(17(20)23)18(24)25)13-6-4-5-12(7-13)11-21/h4-9,21H,10-11H2,1-3H3,(H,24,25)
InChIKeyFQGUYWCCHCKJRT-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.05
Rot. Bonds5

About 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 165477378) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
PubChem CID165477378
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cccc(CO)c2)cc(C(=O)O)c1=O
InChIInChI=1S/C19H21NO6/c1-19(2,3)26-16(22)10-20-9-14(8-15(17(20)23)18(24)25)13-6-4-5-12(7-13)11-21/h4-9,21H,10-11H2,1-3H3,(H,24,25)
InChIKeyFQGUYWCCHCKJRT-UHFFFAOYSA-N
XLogP2.05
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489809
5-(2,6-dimethoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489373
5-(4-methoxycarbonylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489418
5-(2-ethylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489417
5-(2-chloro-6-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165477458
5-(2,5-difluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489383
5-(5-fluoro-2-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165477456
5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489416
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 70326272
3-[3-(hydroxymethyl)phenyl]-2-methoxybenzoic acid
CID 53225350
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (CID 165477378) is 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is CC(C)(C)OC(=O)Cn1cc(-c2cccc(CO)c2)cc(C(=O)O)c1=O.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is FQGUYWCCHCKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-19(2,3)26-16(22)10-20-9-14(8-15(17(20)23)18(24)25)13-6-4-5-12(7-13)11-21/h4-9,21H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 165477378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).