3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid

C11H11ClO3 — CID 87238068

IUPAC3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid
SMILESCCc1ccc(C(Cl)C(=O)C(=O)O)cc1
InChIInChI=1S/C11H11ClO3/c1-2-7-3-5-8(6-4-7)9(12)10(13)11(14)15/h3-6,9H,2H2,1H3,(H,14,15)
InChIKeyWJOBZZYKFLSTES-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.18
Rot. Bonds4

About 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid

3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid (PubChem CID 87238068) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid
PubChem CID87238068
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid
SMILESCCc1ccc(C(Cl)C(=O)C(=O)O)cc1
InChIInChI=1S/C11H11ClO3/c1-2-7-3-5-8(6-4-7)9(12)10(13)11(14)15/h3-6,9H,2H2,1H3,(H,14,15)
InChIKeyWJOBZZYKFLSTES-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-chloro-2-(4-ethylphenyl)-1-morpholin-4-ylethanone
CID 62224102
chloro-(4-ethylphenyl)methanamine
CID 116947710
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
3-(4-ethylphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83953187
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
2-[carboxymethyl-[1-(4-ethylphenyl)ethyl]amino]acetic acid
CID 65065586
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
[chloro-(4-ethylphenyl)methyl]-trimethylsilane
CID 171781017
3-(3-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83952274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid (CID 87238068) is 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid is CCc1ccc(C(Cl)C(=O)C(=O)O)cc1.
What is the InChIKey of 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid?
The InChIKey is WJOBZZYKFLSTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-7-3-5-8(6-4-7)9(12)10(13)11(14)15/h3-6,9H,2H2,1H3,(H,14,15).
What are the key properties of 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid?
3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-ethylphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 87238068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).