methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate

C12H13BrO5 — CID 86722286

IUPACmethyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1C(Br)C(=O)OC
InChIInChI=1S/C12H13BrO5/c1-16-7-4-5-8(10(13)12(15)18-3)9(6-7)11(14)17-2/h4-6,10H,1-3H3
InChIKeyZUNGUJMJYRRJGJ-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate

methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate (PubChem CID 86722286) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate
PubChem CID86722286
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Namemethyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1C(Br)C(=O)OC
InChIInChI=1S/C12H13BrO5/c1-16-7-4-5-8(10(13)12(15)18-3)9(6-7)11(14)17-2/h4-6,10H,1-3H3
InChIKeyZUNGUJMJYRRJGJ-UHFFFAOYSA-N
XLogP2.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 2-amino-5-(3-methoxyphenoxy)benzoate
CID 61313873
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate
CID 64757113
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate?
The IUPAC name of methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate (CID 86722286) is methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate.
What is the SMILES notation for methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate?
The canonical SMILES for methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1C(Br)C(=O)OC.
What is the InChIKey of methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate?
The InChIKey is ZUNGUJMJYRRJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-16-7-4-5-8(10(13)12(15)18-3)9(6-7)11(14)17-2/h4-6,10H,1-3H3.
What are the key properties of methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate?
methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate has a molecular weight of 317.14 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromo-2-methoxy-2-oxoethyl)-5-methoxybenzoate is sourced from PubChem (CID 86722286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).