4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid

C17H17NO4 — CID 135024129

IUPAC4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ncccc1COCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-15(8-9-16(20)21)17-14(7-4-10-18-17)12-22-11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,20,21)
InChIKeyAECGXJGACXGGPS-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.85
Rot. Bonds8

About 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid

4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid (PubChem CID 135024129) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid
PubChem CID135024129
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ncccc1COCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-15(8-9-16(20)21)17-14(7-4-10-18-17)12-22-11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,20,21)
InChIKeyAECGXJGACXGGPS-UHFFFAOYSA-N
XLogP2.85
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Phenylnicotinic acid
CID 120118
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
2-Benzoylnicotinic acid
CID 824599
7-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methylene-pyrrolo[3,4-g]quinolin-8-one
CID 135410956
3-(Pyridin-2-yl)benzoic acid
CID 5152592
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
3-Benzoylpyridine-2-carboxylic acid
CID 726941
4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic Acid
CID 893698
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-
CID 3042842
3-(Ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
CID 2841371
2-Phenylnicotinic acid
CID 97489

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid?
The IUPAC name of 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid (CID 135024129) is 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid is O=C(O)CCC(=O)c1ncccc1COCc1ccccc1.
What is the InChIKey of 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid?
The InChIKey is AECGXJGACXGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-15(8-9-16(20)21)17-14(7-4-10-18-17)12-22-11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,20,21).
What are the key properties of 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid?
4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(phenylmethoxymethyl)-2-pyridinyl]butanoic acid is sourced from PubChem (CID 135024129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).