[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate

C18H17BrO5 — CID 41466435

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCOc1ccc(C(=O)COC(=O)COc2cccc(C)c2)cc1Br
InChIInChI=1S/C18H17BrO5/c1-12-4-3-5-14(8-12)23-11-18(21)24-10-16(20)13-6-7-17(22-2)15(19)9-13/h3-9H,10-11H2,1-2H3
InChIKeyHOHWBYYOJKLRNI-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.57
Rot. Bonds7

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate (PubChem CID 41466435) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
PubChem CID41466435
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCOc1ccc(C(=O)COC(=O)COc2cccc(C)c2)cc1Br
InChIInChI=1S/C18H17BrO5/c1-12-4-3-5-14(8-12)23-11-18(21)24-10-16(20)13-6-7-17(22-2)15(19)9-13/h3-9H,10-11H2,1-2H3
InChIKeyHOHWBYYOJKLRNI-UHFFFAOYSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306738
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
3-bromo-4-methoxy-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 24517248
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(2,3-dimethylphenoxy)ethanone
CID 957478
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 42983241
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
1-(3-bromo-4-methoxyphenyl)-2-(2,6-difluorophenoxy)ethanone
CID 78908137
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2287210
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate
CID 7694597
(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
CID 2358385

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate (CID 41466435) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate is COc1ccc(C(=O)COC(=O)COc2cccc(C)c2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The InChIKey is HOHWBYYOJKLRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-12-4-3-5-14(8-12)23-11-18(21)24-10-16(20)13-6-7-17(22-2)15(19)9-13/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate has a molecular weight of 393.23 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 41466435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).