methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate

C12H13ClO5 — CID 112513730

IUPACmethyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C12H13ClO5/c1-16-7-4-5-9(17-2)8(6-7)11(14)10(13)12(15)18-3/h4-6,10H,1-3H3
InChIKeyUKVFYXIUCBPRQZ-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate

methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate (PubChem CID 112513730) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
PubChem CID112513730
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C12H13ClO5/c1-16-7-4-5-9(17-2)8(6-7)11(14)10(13)12(15)18-3/h4-6,10H,1-3H3
InChIKeyUKVFYXIUCBPRQZ-UHFFFAOYSA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-one
CID 82101101
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate
CID 141070388
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 46307670
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307671
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate (CID 112513730) is methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate is COC(=O)C(Cl)C(=O)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate?
The InChIKey is UKVFYXIUCBPRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-16-7-4-5-9(17-2)8(6-7)11(14)10(13)12(15)18-3/h4-6,10H,1-3H3.
What are the key properties of methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate?
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate has a molecular weight of 272.68 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 112513730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).