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

C11H11ClO4 — CID 98701330

IUPACmethyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)[C@@H](Cl)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-8)10(13)9(12)11(14)16-2/h3-6,9H,1-2H3/t9-/m0/s1
InChIKeyNHNDIGLZVWLWCZ-VIFPVBQESA-N
MW242.66 g/mol
LogP1.66
Rot. Bonds4

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

methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 98701330) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID98701330
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namemethyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)[C@@H](Cl)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-8)10(13)9(12)11(14)16-2/h3-6,9H,1-2H3/t9-/m0/s1
InChIKeyNHNDIGLZVWLWCZ-VIFPVBQESA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 86032974
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 112510611
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate (CID 98701330) is methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate is COC(=O)[C@@H](Cl)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is NHNDIGLZVWLWCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-8)10(13)9(12)11(14)16-2/h3-6,9H,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate?
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 242.66 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 98701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).