methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate

C24H23FO3 — CID 59948421

IUPACmethyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COCCc2cccc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C24H23FO3/c1-17-6-3-4-9-21(17)23-15-19(10-11-22(23)24(26)27-2)16-28-13-12-18-7-5-8-20(25)14-18/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyKIXUPYCQIAALJI-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.35
Rot. Bonds7

About methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 59948421) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID59948421
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Namemethyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COCCc2cccc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C24H23FO3/c1-17-6-3-4-9-21(17)23-15-19(10-11-22(23)24(26)27-2)16-28-13-12-18-7-5-8-20(25)14-18/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyKIXUPYCQIAALJI-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate (CID 59948421) is methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(COCCc2cccc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is KIXUPYCQIAALJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3/c1-17-6-3-4-9-21(17)23-15-19(10-11-22(23)24(26)27-2)16-28-13-12-18-7-5-8-20(25)14-18/h3-11,14-15H,12-13,16H2,1-2H3.
What are the key properties of methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 378.44 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59948421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).