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Methyl 2-[4-[3-(4-iodophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

HCID 90997013
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)COc1ccc(OCC=C(c2ccc(I)cc2)c2cccc(C(F)(F)F)c2)cc1C
InChIKey
OMJIGVUFPWUYHW-UHFFFAOYSA-N
Molecular formula
C26H22F3IO4
Average molar mass
582.3 g/mol

Names & identifiers

Preferred name
Methyl 2-[4-[3-(4-iodophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
IUPAC
methyl 2-[4-[3-(4-iodophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

Database identifiers

PubChem CID
90997013

Properties

Computed structural properties

XLogP
7.7
Topological polar surface area
44.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
9
Heavy atoms
34
Formal charge
0
Complexity
675

Related reactions

4 records
New reaction record
HRID 125673 reaction equation
HRID 125673As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 824707 reaction equation
HRID 824707As reactantTest data from https://doi.org/10.1039/C8SC04228D
HRID 828570 reaction equation
HRID 828570As reactantTest data from https://doi.org/10.1039/C8SC04228D
HRID 934740 reaction equation
HRID 934740As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes