methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate

C11H11ClO4 — CID 70925530

IUPACmethyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C11H11ClO4/c1-15-10-5-7(12)3-4-8(10)9(13)6-11(14)16-2/h3-5H,6H2,1-2H3
InChIKeyADONXYNPLLHWTG-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate

methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate (PubChem CID 70925530) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
PubChem CID70925530
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namemethyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C11H11ClO4/c1-15-10-5-7(12)3-4-8(10)9(13)6-11(14)16-2/h3-5H,6H2,1-2H3
InChIKeyADONXYNPLLHWTG-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
4-chloro-2-methoxybenzamide
CID 19741766
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078
1-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 63527693
sodium (4-chloro-2-methoxybenzoyl)azanide
CID 143390401
2-(3-bromo-2,6-difluorophenyl)-1-(4-chloro-2-methoxyphenyl)ethanone
CID 106266339
1-(4-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968366
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 29278893
N-(2-amino-2-oxoethyl)-4-chloro-2-methoxybenzamide
CID 63362049
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone
CID 171616498

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate (CID 70925530) is methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate?
The InChIKey is ADONXYNPLLHWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-10-5-7(12)3-4-8(10)9(13)6-11(14)16-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate?
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate has a molecular weight of 242.66 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 70925530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).