tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate

C21H25Br2NO5 — CID 69320998

IUPACtert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate
SMILESCOc1cc(OCC(=O)OC(C)(C)C)cc(OC)c1-c1cc(CBr)nc(CBr)c1
InChIInChI=1S/C21H25Br2NO5/c1-21(2,3)29-19(25)12-28-16-8-17(26-4)20(18(9-16)27-5)13-6-14(10-22)24-15(7-13)11-23/h6-9H,10-12H2,1-5H3
InChIKeyDTDQTPMDJOIWJF-UHFFFAOYSA-N
MW531.24 g/mol
LogP5.28
Rot. Bonds8

About tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate

tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate (PubChem CID 69320998) has the molecular formula C21H25Br2NO5 and a molecular weight of 531.24 g/mol. Its IUPAC name is tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate
PubChem CID69320998
Molecular FormulaC21H25Br2NO5
Molecular Weight531.24 g/mol
Exact Mass529.01
IUPAC Nametert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate
SMILESCOc1cc(OCC(=O)OC(C)(C)C)cc(OC)c1-c1cc(CBr)nc(CBr)c1
InChIInChI=1S/C21H25Br2NO5/c1-21(2,3)29-19(25)12-28-16-8-17(26-4)20(18(9-16)27-5)13-6-14(10-22)24-15(7-13)11-23/h6-9H,10-12H2,1-5H3
InChIKeyDTDQTPMDJOIWJF-UHFFFAOYSA-N
XLogP5.28
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.24
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate (CID 69320998) is tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate is COc1cc(OCC(=O)OC(C)(C)C)cc(OC)c1-c1cc(CBr)nc(CBr)c1.
What is the InChIKey of tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate?
The InChIKey is DTDQTPMDJOIWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2NO5/c1-21(2,3)29-19(25)12-28-16-8-17(26-4)20(18(9-16)27-5)13-6-14(10-22)24-15(7-13)11-23/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate?
tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate has a molecular weight of 531.24 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate is sourced from PubChem (CID 69320998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).