4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid

C17H16O5 — CID 46843530

IUPAC4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid
SMILESO=C(O)C(=O)CC(O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C17H16O5/c18-14(10-15(19)17(20)21)13-8-4-5-9-16(13)22-11-12-6-2-1-3-7-12/h1-9,14,18H,10-11H2,(H,20,21)
InChIKeyJBXHZQBGJHVSAT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.34
Rot. Bonds7

About 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid

4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid (PubChem CID 46843530) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid
PubChem CID46843530
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid
SMILESO=C(O)C(=O)CC(O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C17H16O5/c18-14(10-15(19)17(20)21)13-8-4-5-9-16(13)22-11-12-6-2-1-3-7-12/h1-9,14,18H,10-11H2,(H,20,21)
InChIKeyJBXHZQBGJHVSAT-UHFFFAOYSA-N
XLogP2.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062
propyl 3-hydroxy-3-(2-phenylmethoxyphenyl)propanoate
CID 54420934
4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
(4S)-4-phenyl-4-(2-phenylmethoxyphenyl)butan-2-one
CID 59906121
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
1-(2-phenylmethoxyphenyl)propane-1,2,3-triol
CID 170819028
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
methyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate
CID 171251115
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
(2-hydroxy-3-phenylmethoxyphenyl)methanediol
CID 155107233
2-amino-2-(2-phenylmethoxyphenyl)ethanol
CID 77130440

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid?
The IUPAC name of 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid (CID 46843530) is 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid is O=C(O)C(=O)CC(O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid?
The InChIKey is JBXHZQBGJHVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c18-14(10-15(19)17(20)21)13-8-4-5-9-16(13)22-11-12-6-2-1-3-7-12/h1-9,14,18H,10-11H2,(H,20,21).
What are the key properties of 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid?
4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 46843530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).