(5-bromo-2-ethoxy-4-formylphenyl) acetate

C11H11BrO4 — CID 7021626

IUPAC(5-bromo-2-ethoxy-4-formylphenyl) acetate
SMILESCCOc1cc(C=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C11H11BrO4/c1-3-15-10-4-8(6-13)9(12)5-11(10)16-7(2)14/h4-6H,3H2,1-2H3
InChIKeyOFOKVBIFOWJOJN-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.59
Rot. Bonds4

About (5-bromo-2-ethoxy-4-formylphenyl) acetate

(5-bromo-2-ethoxy-4-formylphenyl) acetate (PubChem CID 7021626) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is (5-bromo-2-ethoxy-4-formylphenyl) acetate.

Molecular Properties

Compound Name(5-bromo-2-ethoxy-4-formylphenyl) acetate
PubChem CID7021626
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name(5-bromo-2-ethoxy-4-formylphenyl) acetate
SMILESCCOc1cc(C=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C11H11BrO4/c1-3-15-10-4-8(6-13)9(12)5-11(10)16-7(2)14/h4-6H,3H2,1-2H3
InChIKeyOFOKVBIFOWJOJN-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-butoxy-5-ethoxybenzaldehyde
CID 19578043
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
CID 21211263
[4-[(Z)-[acetyl-(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] acetate
CID 6106265
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzaldehyde
CID 21211267
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
2-bromo-4-methoxy-5-(methoxymethoxy)benzaldehyde
CID 16637937
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
[5-bromo-4-[[3-(difluoromethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 4768846

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethoxy-4-formylphenyl) acetate?
The IUPAC name of (5-bromo-2-ethoxy-4-formylphenyl) acetate (CID 7021626) is (5-bromo-2-ethoxy-4-formylphenyl) acetate.
What is the SMILES notation for (5-bromo-2-ethoxy-4-formylphenyl) acetate?
The canonical SMILES for (5-bromo-2-ethoxy-4-formylphenyl) acetate is CCOc1cc(C=O)c(Br)cc1OC(C)=O.
What is the InChIKey of (5-bromo-2-ethoxy-4-formylphenyl) acetate?
The InChIKey is OFOKVBIFOWJOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-3-15-10-4-8(6-13)9(12)5-11(10)16-7(2)14/h4-6H,3H2,1-2H3.
What are the key properties of (5-bromo-2-ethoxy-4-formylphenyl) acetate?
(5-bromo-2-ethoxy-4-formylphenyl) acetate has a molecular weight of 287.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethoxy-4-formylphenyl) acetate is sourced from PubChem (CID 7021626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).