4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid

C17H19NO4 — CID 14956301

IUPAC4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid
SMILESCc1c(OCc2ccccc2)c(=O)ccn1CCCC(=O)O
InChIInChI=1S/C17H19NO4/c1-13-17(22-12-14-6-3-2-4-7-14)15(19)9-11-18(13)10-5-8-16(20)21/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,20,21)
InChIKeyVZIVTTKRKULOLO-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.60
Rot. Bonds7

About 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid

4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid (PubChem CID 14956301) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid
PubChem CID14956301
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid
SMILESCc1c(OCc2ccccc2)c(=O)ccn1CCCC(=O)O
InChIInChI=1S/C17H19NO4/c1-13-17(22-12-14-6-3-2-4-7-14)15(19)9-11-18(13)10-5-8-16(20)21/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,20,21)
InChIKeyVZIVTTKRKULOLO-UHFFFAOYSA-N
XLogP2.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid?
The IUPAC name of 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid (CID 14956301) is 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid?
The canonical SMILES for 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid is Cc1c(OCc2ccccc2)c(=O)ccn1CCCC(=O)O.
What is the InChIKey of 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid?
The InChIKey is VZIVTTKRKULOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-13-17(22-12-14-6-3-2-4-7-14)15(19)9-11-18(13)10-5-8-16(20)21/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,20,21).
What are the key properties of 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid?
4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butanoic acid is sourced from PubChem (CID 14956301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).