methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate

C17H11BrCl3F3O3 — CID 14392601

IUPACmethyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)CC(Br)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C17H11BrCl3F3O3/c1-26-15(25)7-11(18)10-6-9(2-3-12(10)19)27-16-13(20)4-8(5-14(16)21)17(22,23)24/h2-6,11H,7H2,1H3
InChIKeyKJVKEMAIIOVSML-UHFFFAOYSA-N
MW506.53 g/mol
LogP7.46
Rot. Bonds5

About methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate

methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate (PubChem CID 14392601) has the molecular formula C17H11BrCl3F3O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
PubChem CID14392601
Molecular FormulaC17H11BrCl3F3O3
Molecular Weight506.53 g/mol
Exact Mass503.89
IUPAC Namemethyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)CC(Br)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C17H11BrCl3F3O3/c1-26-15(25)7-11(18)10-6-9(2-3-12(10)19)27-16-13(20)4-8(5-14(16)21)17(22,23)24/h2-6,11H,7H2,1H3
InChIKeyKJVKEMAIIOVSML-UHFFFAOYSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate (CID 14392601) is methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate is COC(=O)CC(Br)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
The InChIKey is KJVKEMAIIOVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl3F3O3/c1-26-15(25)7-11(18)10-6-9(2-3-12(10)19)27-16-13(20)4-8(5-14(16)21)17(22,23)24/h2-6,11H,7H2,1H3.
What are the key properties of methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate has a molecular weight of 506.53 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-3-[2-chloro-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 14392601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).