tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate

C20H20BrFO4 — CID 167655423

IUPACtert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(COc2ccc(Br)c(C=O)c2F)c1
InChIInChI=1S/C20H20BrFO4/c1-20(2,3)26-18(24)10-13-5-4-6-14(9-13)12-25-17-8-7-16(21)15(11-23)19(17)22/h4-9,11H,10,12H2,1-3H3
InChIKeyREMQCHSGFFQYIM-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate

tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate (PubChem CID 167655423) has the molecular formula C20H20BrFO4 and a molecular weight of 423.28 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate
PubChem CID167655423
Molecular FormulaC20H20BrFO4
Molecular Weight423.28 g/mol
Exact Mass422.05
IUPAC Nametert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(COc2ccc(Br)c(C=O)c2F)c1
InChIInChI=1S/C20H20BrFO4/c1-20(2,3)26-18(24)10-13-5-4-6-14(9-13)12-25-17-8-7-16(21)15(11-23)19(17)22/h4-9,11H,10,12H2,1-3H3
InChIKeyREMQCHSGFFQYIM-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate (CID 167655423) is tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1cccc(COc2ccc(Br)c(C=O)c2F)c1.
What is the InChIKey of tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate?
The InChIKey is REMQCHSGFFQYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFO4/c1-20(2,3)26-18(24)10-13-5-4-6-14(9-13)12-25-17-8-7-16(21)15(11-23)19(17)22/h4-9,11H,10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate?
tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate has a molecular weight of 423.28 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate is sourced from PubChem (CID 167655423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).