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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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).