methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate

C13H15BrO5 — CID 102279905

IUPACmethyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOCC(Br)(C(=O)OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H15BrO5/c1-17-8-13(14,12(16)19-3)11(15)9-4-6-10(18-2)7-5-9/h4-7H,8H2,1-3H3
InChIKeyBEGLYHTYSQTOAK-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate

methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 102279905) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID102279905
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Namemethyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOCC(Br)(C(=O)OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H15BrO5/c1-17-8-13(14,12(16)19-3)11(15)9-4-6-10(18-2)7-5-9/h4-7H,8H2,1-3H3
InChIKeyBEGLYHTYSQTOAK-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
1-(4-methoxyphenyl)-2-(1-methoxypropan-2-ylamino)-2-methylpropan-1-one
CID 19866805
2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 102279902
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;silver
CID 140722019
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate (CID 102279905) is methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate is COCC(Br)(C(=O)OC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is BEGLYHTYSQTOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-17-8-13(14,12(16)19-3)11(15)9-4-6-10(18-2)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate?
methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 331.16 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 102279905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).