3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid

C10H9ClO4 — CID 104816509

IUPAC3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
SMILESCOc1cccc(Cl)c1CC(=O)C(=O)O
InChIInChI=1S/C10H9ClO4/c1-15-9-4-2-3-7(11)6(9)5-8(12)10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyCAZLQSXCXMBICA-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.54
Rot. Bonds4

About 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid

3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid (PubChem CID 104816509) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
PubChem CID104816509
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
SMILESCOc1cccc(Cl)c1CC(=O)C(=O)O
InChIInChI=1S/C10H9ClO4/c1-15-9-4-2-3-7(11)6(9)5-8(12)10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyCAZLQSXCXMBICA-UHFFFAOYSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
2-(2-chloro-6-methoxyphenyl)-N-(cyanomethyl)acetamide
CID 86815497
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
(2S)-2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 57102690
2-(2-chloro-6-methoxyphenyl)-N-cyclohexylacetamide
CID 69037841
2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 99800490
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid (CID 104816509) is 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid is COc1cccc(Cl)c1CC(=O)C(=O)O.
What is the InChIKey of 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid?
The InChIKey is CAZLQSXCXMBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-15-9-4-2-3-7(11)6(9)5-8(12)10(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid?
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid has a molecular weight of 228.63 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 104816509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).