methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate

C16H12ClF3O3 — CID 155154075

IUPACmethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H12ClF3O3/c1-22-15(21)11-4-2-3-10(7-11)9-23-14-6-5-12(8-13(14)17)16(18,19)20/h2-8H,9H2,1H3
InChIKeyQSPQOVHDYMGIMI-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.72
Rot. Bonds4

About methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate

methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 155154075) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID155154075
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Namemethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H12ClF3O3/c1-22-15(21)11-4-2-3-10(7-11)9-23-14-6-5-12(8-13(14)17)16(18,19)20/h2-8H,9H2,1H3
InChIKeyQSPQOVHDYMGIMI-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzofenac
CID 91676
Methyl 3-chloro-p-anisate
CID 123469
3-[(4-Chlorophenoxy)methyl]benzoic acid
CID 584777
3-[(2-Chlorophenoxy)methyl]benzoic acid
CID 584778
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
Methyl 4-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 44570903
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
3-[(2,5-Dichlorophenoxy)methyl]benzoic acid
CID 584738
3-[(2,4-Dichlorophenoxy)methyl]benzoic acid
CID 4366362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate (CID 155154075) is methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is QSPQOVHDYMGIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c1-22-15(21)11-4-2-3-10(7-11)9-23-14-6-5-12(8-13(14)17)16(18,19)20/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 344.72 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 155154075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).