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

C10H9ClO4 — CID 19869661

IUPAC3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid
SMILESCOc1c(Cl)cccc1C(=O)CC(=O)O
InChIInChI=1S/C10H9ClO4/c1-15-10-6(3-2-4-7(10)11)8(12)5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyOPSSKAFOQIEDSR-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.01
Rot. Bonds4

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

3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid (PubChem CID 19869661) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid
PubChem CID19869661
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid
SMILESCOc1c(Cl)cccc1C(=O)CC(=O)O
InChIInChI=1S/C10H9ClO4/c1-15-10-6(3-2-4-7(10)11)8(12)5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyOPSSKAFOQIEDSR-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
(E)-3-(3-chloro-2-methoxyphenyl)hex-2-enoic acid
CID 66969645
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
CID 19088196
3-(3-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 82619390
2-(2,3-dichlorophenyl)-1-(2,3-dimethoxyphenyl)ethanone
CID 107311518
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640
3-amino-N-(3-chloro-2-methoxyphenyl)propanamide
CID 119280772
ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate
CID 118271514
1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene
CID 167530450
3-(2-chloroacetyl)-2-methoxy-N-methylbenzamide
CID 166792418
1-[3-chloro-2-(fluoromethoxy)phenyl]propan-1-one
CID 118830150

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid (CID 19869661) is 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid is COc1c(Cl)cccc1C(=O)CC(=O)O.
What is the InChIKey of 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid?
The InChIKey is OPSSKAFOQIEDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-15-10-6(3-2-4-7(10)11)8(12)5-9(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid?
3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid has a molecular weight of 228.63 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 19869661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).