methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate

C21H15F3O3 — CID 67246231

IUPACmethyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H15F3O3/c1-26-21(25)14-4-9-19(23)15(10-14)12-27-17-6-2-13(3-7-17)18-8-5-16(22)11-20(18)24/h2-11H,12H2,1H3
InChIKeyQDAPCPWJNFWIDU-UHFFFAOYSA-N
MW372.34 g/mol
LogP5.14
Rot. Bonds5

About methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate

methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate (PubChem CID 67246231) has the molecular formula C21H15F3O3 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
PubChem CID67246231
Molecular FormulaC21H15F3O3
Molecular Weight372.34 g/mol
Exact Mass372.10
IUPAC Namemethyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H15F3O3/c1-26-21(25)14-4-9-19(23)15(10-14)12-27-17-6-2-13(3-7-17)18-8-5-16(22)11-20(18)24/h2-11H,12H2,1H3
InChIKeyQDAPCPWJNFWIDU-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
4-fluoro-3-[(4-hydroxyphenoxy)methyl]benzamide
CID 43326289
methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate
CID 58345902
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate
CID 134391727
4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzohydrazide
CID 107458202
3-[(4-chlorophenoxy)methyl]-4-fluorobenzamide
CID 64763801

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate (CID 67246231) is methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(COc2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate?
The InChIKey is QDAPCPWJNFWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O3/c1-26-21(25)14-4-9-19(23)15(10-14)12-27-17-6-2-13(3-7-17)18-8-5-16(22)11-20(18)24/h2-11H,12H2,1H3.
What are the key properties of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate?
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate has a molecular weight of 372.34 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate is sourced from PubChem (CID 67246231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).