methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate

C16H15BrO6 — CID 46600947

IUPACmethyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(COC(=O)COc2cccc(Br)c2)cc1C
InChIInChI=1S/C16H15BrO6/c1-10-6-13(23-15(10)16(19)20-2)8-22-14(18)9-21-12-5-3-4-11(17)7-12/h3-7H,8-9H2,1-2H3
InChIKeyHTAYHMQJPYXPKT-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.26
Rot. Bonds6

About methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate

methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate (PubChem CID 46600947) has the molecular formula C16H15BrO6 and a molecular weight of 383.19 g/mol. Its IUPAC name is methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate
PubChem CID46600947
Molecular FormulaC16H15BrO6
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Namemethyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(COC(=O)COc2cccc(Br)c2)cc1C
InChIInChI=1S/C16H15BrO6/c1-10-6-13(23-15(10)16(19)20-2)8-22-14(18)9-21-12-5-3-4-11(17)7-12/h3-7H,8-9H2,1-2H3
InChIKeyHTAYHMQJPYXPKT-UHFFFAOYSA-N
XLogP3.26
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate
CID 7694597
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
methyl 5-[[2-(4-bromophenoxy)acetyl]oxymethyl]furan-2-carboxylate
CID 2601508
methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate
CID 56806325
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
CID 55917271
[2-(tert-butylamino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694703
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694609
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
CID 55779946
5-[[3-(methoxymethyl)phenoxy]methyl]-3-methylfuran-2-carbohydrazide
CID 63985457
2-(3-bromophenoxy)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 17432048

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate (CID 46600947) is methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(COC(=O)COc2cccc(Br)c2)cc1C.
What is the InChIKey of methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate?
The InChIKey is HTAYHMQJPYXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO6/c1-10-6-13(23-15(10)16(19)20-2)8-22-14(18)9-21-12-5-3-4-11(17)7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate?
methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate has a molecular weight of 383.19 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 46600947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).