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

C21H16F2O3 — CID 67150363

IUPACmethyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H16F2O3/c1-25-21(24)16-4-2-3-14(11-16)13-26-18-8-5-15(6-9-18)19-10-7-17(22)12-20(19)23/h2-12H,13H2,1H3
InChIKeyVNAYYMYOVHYPNH-UHFFFAOYSA-N
MW354.35 g/mol
LogP5.00
Rot. Bonds5

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

methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate (PubChem CID 67150363) has the molecular formula C21H16F2O3 and a molecular weight of 354.35 g/mol. Its IUPAC name is methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
PubChem CID67150363
Molecular FormulaC21H16F2O3
Molecular Weight354.35 g/mol
Exact Mass354.11
IUPAC Namemethyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H16F2O3/c1-25-21(24)16-4-2-3-14(11-16)13-26-18-8-5-15(6-9-18)19-10-7-17(22)12-20(19)23/h2-12H,13H2,1H3
InChIKeyVNAYYMYOVHYPNH-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
CID 67246231
1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 67150374
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
3-[(4-fluorophenoxy)methyl]benzamide
CID 47027867
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
CID 124572671
(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 58293916
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-fluoro-4-(4-phenylmethoxyphenyl)phenol
CID 53219756
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate
CID 124570688
methyl 3-fluorobenzoate
CID 521184
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate (CID 67150363) is methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate?
The InChIKey is VNAYYMYOVHYPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O3/c1-25-21(24)16-4-2-3-14(11-16)13-26-18-8-5-15(6-9-18)19-10-7-17(22)12-20(19)23/h2-12H,13H2,1H3.
What are the key properties of methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate?
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate has a molecular weight of 354.35 g/mol, XLogP of 5.00, 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]benzoate is sourced from PubChem (CID 67150363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).