sodium 4-(2-chlorophenyl)-2-oxobutanoate

C10H8ClNaO3 — CID 168859425

IUPACsodium 4-(2-chlorophenyl)-2-oxobutanoate
SMILESO=C([O-])C(=O)CCc1ccccc1Cl.[Na+]
InChIInChI=1S/C10H9ClO3.Na/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14;/h1-4H,5-6H2,(H,13,14);/q;+1/p-1
InChIKeyQEGLGDBEDCUTRA-UHFFFAOYSA-M
MW234.61 g/mol
LogP-2.40
Rot. Bonds4

About sodium 4-(2-chlorophenyl)-2-oxobutanoate

sodium 4-(2-chlorophenyl)-2-oxobutanoate (PubChem CID 168859425) has the molecular formula C10H8ClNaO3 and a molecular weight of 234.61 g/mol. Its IUPAC name is sodium 4-(2-chlorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(2-chlorophenyl)-2-oxobutanoate
PubChem CID168859425
Molecular FormulaC10H8ClNaO3
Molecular Weight234.61 g/mol
Exact Mass234.01
IUPAC Namesodium 4-(2-chlorophenyl)-2-oxobutanoate
SMILESO=C([O-])C(=O)CCc1ccccc1Cl.[Na+]
InChIInChI=1S/C10H9ClO3.Na/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14;/h1-4H,5-6H2,(H,13,14);/q;+1/p-1
InChIKeyQEGLGDBEDCUTRA-UHFFFAOYSA-M
XLogP-2.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302
carbamoyl 3-(2-chlorophenyl)propanoate
CID 174469529
N'-(3-aminopropanoyl)-3-(2-chlorophenyl)propanehydrazide
CID 94279919
3-(2-chlorophenyl)-N-(2,6-dichlorophenyl)propanamide
CID 51058277
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
CID 91135576
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)propanamide
CID 37012040
3-(2-chlorophenyl)-N-(2-chloroprop-2-enyl)propanamide
CID 115637010
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-chlorophenyl)-2-oxobutanoate?
The IUPAC name of sodium 4-(2-chlorophenyl)-2-oxobutanoate (CID 168859425) is sodium 4-(2-chlorophenyl)-2-oxobutanoate.
What is the SMILES notation for sodium 4-(2-chlorophenyl)-2-oxobutanoate?
The canonical SMILES for sodium 4-(2-chlorophenyl)-2-oxobutanoate is O=C([O-])C(=O)CCc1ccccc1Cl.[Na+].
What is the InChIKey of sodium 4-(2-chlorophenyl)-2-oxobutanoate?
The InChIKey is QEGLGDBEDCUTRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9ClO3.Na/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14;/h1-4H,5-6H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(2-chlorophenyl)-2-oxobutanoate?
sodium 4-(2-chlorophenyl)-2-oxobutanoate has a molecular weight of 234.61 g/mol, XLogP of -2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-chlorophenyl)-2-oxobutanoate is sourced from PubChem (CID 168859425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).