methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate

C12H15ClO5 — CID 62226416

IUPACmethyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
SMILESCOC(=O)C(Cl)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C12H15ClO5/c1-15-8-6-5-7(9(13)12(14)18-4)10(16-2)11(8)17-3/h5-6,9H,1-4H3
InChIKeyZMKMKHSOVSNZGC-UHFFFAOYSA-N
MW274.70 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate

methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate (PubChem CID 62226416) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
PubChem CID62226416
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Namemethyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
SMILESCOC(=O)C(Cl)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C12H15ClO5/c1-15-8-6-5-7(9(13)12(14)18-4)10(16-2)11(8)17-3/h5-6,9H,1-4H3
InChIKeyZMKMKHSOVSNZGC-UHFFFAOYSA-N
XLogP2.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 64528349
methyl 2-chloro-2-(2-methoxynaphthalen-1-yl)acetate
CID 62224921
methyl 2-amino-2-(4-methoxynaphthalen-1-yl)acetate
CID 79016866
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
methyl 2-(3-fluoro-2,4-dimethoxyphenyl)-2-hydroxyacetate
CID 117361997
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 63630984

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate?
The IUPAC name of methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate (CID 62226416) is methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate?
The canonical SMILES for methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate is COC(=O)C(Cl)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate?
The InChIKey is ZMKMKHSOVSNZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-15-8-6-5-7(9(13)12(14)18-4)10(16-2)11(8)17-3/h5-6,9H,1-4H3.
What are the key properties of methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate?
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate has a molecular weight of 274.70 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate is sourced from PubChem (CID 62226416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).