2-(3,4,5-trimethoxyphenoxy)acetyl bromide

C11H13BrO5 — CID 22573940

IUPAC2-(3,4,5-trimethoxyphenoxy)acetyl bromide
SMILESCOc1cc(OCC(=O)Br)cc(OC)c1OC
InChIInChI=1S/C11H13BrO5/c1-14-8-4-7(17-6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3
InChIKeyKWVKCUNBODCVRE-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.01
Rot. Bonds6

About 2-(3,4,5-trimethoxyphenoxy)acetyl bromide

2-(3,4,5-trimethoxyphenoxy)acetyl bromide (PubChem CID 22573940) has the molecular formula C11H13BrO5 and a molecular weight of 305.12 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenoxy)acetyl bromide.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenoxy)acetyl bromide
PubChem CID22573940
Molecular FormulaC11H13BrO5
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name2-(3,4,5-trimethoxyphenoxy)acetyl bromide
SMILESCOc1cc(OCC(=O)Br)cc(OC)c1OC
InChIInChI=1S/C11H13BrO5/c1-14-8-4-7(17-6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3
InChIKeyKWVKCUNBODCVRE-UHFFFAOYSA-N
XLogP2.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
4-(3,4,5-trimethoxyphenoxy)pentan-2-one
CID 113408873
(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate
CID 9095645
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
N-methyl-2-(3,4,5-trimethoxyphenoxy)ethanamine
CID 14053540
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate
CID 70026671
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34964094
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenoxy)acetyl bromide?
The IUPAC name of 2-(3,4,5-trimethoxyphenoxy)acetyl bromide (CID 22573940) is 2-(3,4,5-trimethoxyphenoxy)acetyl bromide.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenoxy)acetyl bromide?
The canonical SMILES for 2-(3,4,5-trimethoxyphenoxy)acetyl bromide is COc1cc(OCC(=O)Br)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenoxy)acetyl bromide?
The InChIKey is KWVKCUNBODCVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5/c1-14-8-4-7(17-6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenoxy)acetyl bromide?
2-(3,4,5-trimethoxyphenoxy)acetyl bromide has a molecular weight of 305.12 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenoxy)acetyl bromide is sourced from PubChem (CID 22573940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).