methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate

C18H18FIO3 — CID 129039351

IUPACmethyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate
SMILESCOC(=O)Cc1cccc(I)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C18H18FIO3/c1-11-7-15(19)17(8-12(11)2)23-10-14-13(9-18(21)22-3)5-4-6-16(14)20/h4-8H,9-10H2,1-3H3
InChIKeyMUYITQIRCZVLLC-UHFFFAOYSA-N
MW428.24 g/mol
LogP4.34
Rot. Bonds5

About methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate

methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate (PubChem CID 129039351) has the molecular formula C18H18FIO3 and a molecular weight of 428.24 g/mol. Its IUPAC name is methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate
PubChem CID129039351
Molecular FormulaC18H18FIO3
Molecular Weight428.24 g/mol
Exact Mass428.03
IUPAC Namemethyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate
SMILESCOC(=O)Cc1cccc(I)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C18H18FIO3/c1-11-7-15(19)17(8-12(11)2)23-10-14-13(9-18(21)22-3)5-4-6-16(14)20/h4-8H,9-10H2,1-3H3
InChIKeyMUYITQIRCZVLLC-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]acetate
CID 129039037
methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate
CID 144933398
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682
N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]propanamide
CID 129038618
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 157491314
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
CID 126588292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate?
The IUPAC name of methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate (CID 129039351) is methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate is COC(=O)Cc1cccc(I)c1COc1cc(C)c(C)cc1F.
What is the InChIKey of methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate?
The InChIKey is MUYITQIRCZVLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIO3/c1-11-7-15(19)17(8-12(11)2)23-10-14-13(9-18(21)22-3)5-4-6-16(14)20/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate?
methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate has a molecular weight of 428.24 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate is sourced from PubChem (CID 129039351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).