(2,6-dimethoxyphenyl) 3-bromobenzoate

C15H13BrO4 — CID 2552301

IUPAC(2,6-dimethoxyphenyl) 3-bromobenzoate
SMILESCOc1cccc(OC)c1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H13BrO4/c1-18-12-7-4-8-13(19-2)14(12)20-15(17)10-5-3-6-11(16)9-10/h3-9H,1-2H3
InChIKeyBRAJGZOWUMLJOD-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.69
Rot. Bonds4

About (2,6-dimethoxyphenyl) 3-bromobenzoate

(2,6-dimethoxyphenyl) 3-bromobenzoate (PubChem CID 2552301) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 3-bromobenzoate
PubChem CID2552301
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name(2,6-dimethoxyphenyl) 3-bromobenzoate
SMILESCOc1cccc(OC)c1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H13BrO4/c1-18-12-7-4-8-13(19-2)14(12)20-15(17)10-5-3-6-11(16)9-10/h3-9H,1-2H3
InChIKeyBRAJGZOWUMLJOD-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837
(2-methylphenyl) 3-bromobenzoate
CID 530789
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
[4-(hydrazinecarbonyl)-2,6-dimethylphenyl] 3-bromobenzoate
CID 129452144
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
CID 39199689
1-(3-bromophenyl)-2-(4-methoxyindol-1-yl)ethanone
CID 83164594
(2,6-dimethoxyphenyl) 4-phenoxybenzoate
CID 7934769

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) 3-bromobenzoate?
The IUPAC name of (2,6-dimethoxyphenyl) 3-bromobenzoate (CID 2552301) is (2,6-dimethoxyphenyl) 3-bromobenzoate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 3-bromobenzoate?
The canonical SMILES for (2,6-dimethoxyphenyl) 3-bromobenzoate is COc1cccc(OC)c1OC(=O)c1cccc(Br)c1.
What is the InChIKey of (2,6-dimethoxyphenyl) 3-bromobenzoate?
The InChIKey is BRAJGZOWUMLJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-18-12-7-4-8-13(19-2)14(12)20-15(17)10-5-3-6-11(16)9-10/h3-9H,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl) 3-bromobenzoate?
(2,6-dimethoxyphenyl) 3-bromobenzoate has a molecular weight of 337.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 3-bromobenzoate is sourced from PubChem (CID 2552301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).