(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate

C11H11BrO5 — CID 22633147

IUPAC(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
SMILESCOc1cc(C=O)c(Br)c(OC)c1OC(C)=O
InChIInChI=1S/C11H11BrO5/c1-6(14)17-10-8(15-2)4-7(5-13)9(12)11(10)16-3/h4-5H,1-3H3
InChIKeyRJTRFDWVTSVMKO-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.20
Rot. Bonds4

About (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate

(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate (PubChem CID 22633147) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate.

Molecular Properties

Compound Name(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
PubChem CID22633147
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
SMILESCOc1cc(C=O)c(Br)c(OC)c1OC(C)=O
InChIInChI=1S/C11H11BrO5/c1-6(14)17-10-8(15-2)4-7(5-13)9(12)11(10)16-3/h4-5H,1-3H3
InChIKeyRJTRFDWVTSVMKO-UHFFFAOYSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane
CID 88526505
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(2-chloro-3-formyl-6-methoxyphenyl) acetate
CID 14450993
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
2,3-dibromo-4-ethoxy-5-methoxybenzaldehyde
CID 19578166
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 141140359
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
N-(5-formyl-2,3-dimethoxy-6-methylphenyl)acetamide
CID 84798477

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate?
The IUPAC name of (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate (CID 22633147) is (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate.
What is the SMILES notation for (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate?
The canonical SMILES for (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate is COc1cc(C=O)c(Br)c(OC)c1OC(C)=O.
What is the InChIKey of (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate?
The InChIKey is RJTRFDWVTSVMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-6(14)17-10-8(15-2)4-7(5-13)9(12)11(10)16-3/h4-5H,1-3H3.
What are the key properties of (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate?
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate has a molecular weight of 303.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate is sourced from PubChem (CID 22633147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).