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

C20H21IO4 — CID 126588292

IUPACmethyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
SMILESCCc1cc(C)c(OCc2c(I)cccc2C(=O)C(=O)OC)cc1C
InChIInChI=1S/C20H21IO4/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
InChIKeyIXXAEESPDWSNSY-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.41
Rot. Bonds6

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

methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate (PubChem CID 126588292) has the molecular formula C20H21IO4 and a molecular weight of 452.29 g/mol. Its IUPAC name is methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
PubChem CID126588292
Molecular FormulaC20H21IO4
Molecular Weight452.29 g/mol
Exact Mass452.05
IUPAC Namemethyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
SMILESCCc1cc(C)c(OCc2c(I)cccc2C(=O)C(=O)OC)cc1C
InChIInChI=1S/C20H21IO4/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
InChIKeyIXXAEESPDWSNSY-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
CID 126588290
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate (CID 126588292) is methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate is CCc1cc(C)c(OCc2c(I)cccc2C(=O)C(=O)OC)cc1C.
What is the InChIKey of methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate?
The InChIKey is IXXAEESPDWSNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IO4/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-iodophenyl]-2-oxoacetate?
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate has a molecular weight of 452.29 g/mol, XLogP of 4.41, 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-iodophenyl]-2-oxoacetate is sourced from PubChem (CID 126588292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).