methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate

C20H21FO4 — CID 126588290

IUPACmethyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
SMILESCCc1cc(C)c(OCc2c(F)cccc2C(=O)C(=O)OC)cc1C
InChIInChI=1S/C20H21FO4/c1-5-14-9-13(3)18(10-12(14)2)25-11-16-15(7-6-8-17(16)21)19(22)20(23)24-4/h6-10H,5,11H2,1-4H3
InChIKeyZFAMHYRHBBHSQE-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.94
Rot. Bonds6

About methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate

methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate (PubChem CID 126588290) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
PubChem CID126588290
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Namemethyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
SMILESCCc1cc(C)c(OCc2c(F)cccc2C(=O)C(=O)OC)cc1C
InChIInChI=1S/C20H21FO4/c1-5-14-9-13(3)18(10-12(14)2)25-11-16-15(7-6-8-17(16)21)19(22)20(23)24-4/h6-10H,5,11H2,1-4H3
InChIKeyZFAMHYRHBBHSQE-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
CID 126588292
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
CID 129039162
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate (CID 126588290) is methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate is CCc1cc(C)c(OCc2c(F)cccc2C(=O)C(=O)OC)cc1C.
What is the InChIKey of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate?
The InChIKey is ZFAMHYRHBBHSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-5-14-9-13(3)18(10-12(14)2)25-11-16-15(7-6-8-17(16)21)19(22)20(23)24-4/h6-10H,5,11H2,1-4H3.
What are the key properties of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate?
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate has a molecular weight of 344.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate is sourced from PubChem (CID 126588290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).