2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid

C23H23NO4 — CID 54727902

IUPAC2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
SMILESCCCCc1cc(O)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23NO4/c1-2-3-6-18-13-19(25)14-22(26)24(18)15-16-9-11-17(12-10-16)20-7-4-5-8-21(20)23(27)28/h4-5,7-14,25H,2-3,6,15H2,1H3,(H,27,28)
InChIKeyYOZLTAKLFDSWLJ-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.31
Rot. Bonds7

About 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid (PubChem CID 54727902) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
PubChem CID54727902
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
SMILESCCCCc1cc(O)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23NO4/c1-2-3-6-18-13-19(25)14-22(26)24(18)15-16-9-11-17(12-10-16)20-7-4-5-8-21(20)23(27)28/h4-5,7-14,25H,2-3,6,15H2,1H3,(H,27,28)
InChIKeyYOZLTAKLFDSWLJ-UHFFFAOYSA-N
XLogP4.31
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid (CID 54727902) is 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid is CCCCc1cc(O)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
The InChIKey is YOZLTAKLFDSWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-3-6-18-13-19(25)14-22(26)24(18)15-16-9-11-17(12-10-16)20-7-4-5-8-21(20)23(27)28/h4-5,7-14,25H,2-3,6,15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54727902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).