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

C15H10ClF3O3 — CID 13420689

IUPACmethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H10ClF3O3/c1-21-14(20)9-3-2-4-11(7-9)22-13-6-5-10(8-12(13)16)15(17,18)19/h2-8H,1H3
InChIKeyCEUSBUOAXJCPJN-UHFFFAOYSA-N
MW330.69 g/mol
LogP4.94
Rot. Bonds3

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

methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 13420689) has the molecular formula C15H10ClF3O3 and a molecular weight of 330.69 g/mol. Its IUPAC name is methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID13420689
Molecular FormulaC15H10ClF3O3
Molecular Weight330.69 g/mol
Exact Mass330.03
IUPAC Namemethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H10ClF3O3/c1-21-14(20)9-3-2-4-11(7-9)22-13-6-5-10(8-12(13)16)15(17,18)19/h2-8H,1H3
InChIKeyCEUSBUOAXJCPJN-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzofenac
CID 91676
Methyl 3-chloro-p-anisate
CID 123469
4-Methylphenyl 4-chlorobenzoate
CID 223462
3-[(3-Chlorophenyl)methoxy]benzoic acid
CID 8707035
3-((4-Chlorophenyl)methoxy)benzoic acid
CID 918455
2-[(2-Chlorophenoxy)methyl]benzoic acid
CID 847923
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
4-[(2-Chlorophenoxy)methyl]benzoic acid
CID 661071
3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 91685
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (CID 13420689) is methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is COC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is CEUSBUOAXJCPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O3/c1-21-14(20)9-3-2-4-11(7-9)22-13-6-5-10(8-12(13)16)15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
methyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 330.69 g/mol, XLogP of 4.94, 3 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]benzoate is sourced from PubChem (CID 13420689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).