ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate

C26H31BrO10 — CID 162129376

IUPACethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(OC)cc1OC(C)=O.CCOC(=O)c1c(CBr)cc(OC)cc1OC(C)=O
InChIInChI=1S/C13H15BrO5.C13H16O5/c1-4-18-13(16)12-9(7-14)5-10(17-3)6-11(12)19-8(2)15;1-5-17-13(15)12-8(2)6-10(16-4)7-11(12)18-9(3)14/h5-6H,4,7H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyZILRBATUPZQJIK-UHFFFAOYSA-N
MW583.43 g/mol
LogP4.80
Rot. Bonds9

About ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate

ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate (PubChem CID 162129376) has the molecular formula C26H31BrO10 and a molecular weight of 583.43 g/mol. Its IUPAC name is ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
PubChem CID162129376
Molecular FormulaC26H31BrO10
Molecular Weight583.43 g/mol
Exact Mass582.11
IUPAC Nameethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(OC)cc1OC(C)=O.CCOC(=O)c1c(CBr)cc(OC)cc1OC(C)=O
InChIInChI=1S/C13H15BrO5.C13H16O5/c1-4-18-13(16)12-9(7-14)5-10(17-3)6-11(12)19-8(2)15;1-5-17-13(15)12-8(2)6-10(16-4)7-11(12)18-9(3)14/h5-6H,4,7H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyZILRBATUPZQJIK-UHFFFAOYSA-N
XLogP4.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
CID 11739633
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
CID 102453799
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate?
The IUPAC name of ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate (CID 162129376) is ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate.
What is the SMILES notation for ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate?
The canonical SMILES for ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate is CCOC(=O)c1c(C)cc(OC)cc1OC(C)=O.CCOC(=O)c1c(CBr)cc(OC)cc1OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate?
The InChIKey is ZILRBATUPZQJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5.C13H16O5/c1-4-18-13(16)12-9(7-14)5-10(17-3)6-11(12)19-8(2)15;1-5-17-13(15)12-8(2)6-10(16-4)7-11(12)18-9(3)14/h5-6H,4,7H2,1-3H3;6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate?
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate has a molecular weight of 583.43 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate is sourced from PubChem (CID 162129376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).