5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid

C19H21NO4 — CID 139329637

IUPAC5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)cn(CC3CCOCC3)c2=O)cc1
InChIInChI=1S/C19H21NO4/c1-13-2-4-15(5-3-13)17-10-16(19(22)23)12-20(18(17)21)11-14-6-8-24-9-7-14/h2-5,10,12,14H,6-9,11H2,1H3,(H,22,23)
InChIKeyXXLRIEHVBARDRC-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.95
Rot. Bonds4

About 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid

5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 139329637) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid
PubChem CID139329637
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)cn(CC3CCOCC3)c2=O)cc1
InChIInChI=1S/C19H21NO4/c1-13-2-4-15(5-3-13)17-10-16(19(22)23)12-20(18(17)21)11-14-6-8-24-9-7-14/h2-5,10,12,14H,6-9,11H2,1H3,(H,22,23)
InChIKeyXXLRIEHVBARDRC-UHFFFAOYSA-N
XLogP2.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid (CID 139329637) is 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)cn(CC3CCOCC3)c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is XXLRIEHVBARDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-2-4-15(5-3-13)17-10-16(19(22)23)12-20(18(17)21)11-14-6-8-24-9-7-14/h2-5,10,12,14H,6-9,11H2,1H3,(H,22,23).
What are the key properties of 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid?
5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 139329637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).