methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate

C21H14BrClF2O3 — CID 58259807

IUPACmethyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3Cl)cc2)c1Br
InChIInChI=1S/C21H14BrClF2O3/c1-27-21(26)15-4-2-3-13(20(15)22)11-28-14-7-5-12(6-8-14)16-9-18(24)19(25)10-17(16)23/h2-10H,11H2,1H3
InChIKeyXJNICSXZPLTMHZ-UHFFFAOYSA-N
MW467.69 g/mol
LogP6.41
Rot. Bonds5

About methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate

methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate (PubChem CID 58259807) has the molecular formula C21H14BrClF2O3 and a molecular weight of 467.69 g/mol. Its IUPAC name is methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate
PubChem CID58259807
Molecular FormulaC21H14BrClF2O3
Molecular Weight467.69 g/mol
Exact Mass465.98
IUPAC Namemethyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3Cl)cc2)c1Br
InChIInChI=1S/C21H14BrClF2O3/c1-27-21(26)15-4-2-3-13(20(15)22)11-28-14-7-5-12(6-8-14)16-9-18(24)19(25)10-17(16)23/h2-10H,11H2,1H3
InChIKeyXJNICSXZPLTMHZ-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate (CID 58259807) is methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3Cl)cc2)c1Br.
What is the InChIKey of methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate?
The InChIKey is XJNICSXZPLTMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClF2O3/c1-27-21(26)15-4-2-3-13(20(15)22)11-28-14-7-5-12(6-8-14)16-9-18(24)19(25)10-17(16)23/h2-10H,11H2,1H3.
What are the key properties of methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate?
methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate has a molecular weight of 467.69 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[4-(2-chloro-4,5-difluorophenyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 58259807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).