(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate

C16H12Br2O4 — CID 4766839

IUPAC(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
SMILESCCOc1cc(C=O)cc(Br)c1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H12Br2O4/c1-2-21-14-7-10(9-19)6-13(18)15(14)22-16(20)11-4-3-5-12(17)8-11/h3-9H,2H2,1H3
InChIKeyVVHUMGYTDGJIDW-UHFFFAOYSA-N
MW428.08 g/mol
LogP4.64
Rot. Bonds5

About (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate

(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate (PubChem CID 4766839) has the molecular formula C16H12Br2O4 and a molecular weight of 428.08 g/mol. Its IUPAC name is (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
PubChem CID4766839
Molecular FormulaC16H12Br2O4
Molecular Weight428.08 g/mol
Exact Mass425.91
IUPAC Name(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
SMILESCCOc1cc(C=O)cc(Br)c1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H12Br2O4/c1-2-21-14-7-10(9-19)6-13(18)15(14)22-16(20)11-4-3-5-12(17)8-11/h3-9H,2H2,1H3
InChIKeyVVHUMGYTDGJIDW-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.08
LogP ≤ 54.64
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-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837
(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
CID 4766628
[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
CID 168592087
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
[4-(hydrazinecarbonyl)-2,6-dimethylphenyl] 3-bromobenzoate
CID 129452144
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 23935761
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate?
The IUPAC name of (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate (CID 4766839) is (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate.
What is the SMILES notation for (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate?
The canonical SMILES for (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate is CCOc1cc(C=O)cc(Br)c1OC(=O)c1cccc(Br)c1.
What is the InChIKey of (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate?
The InChIKey is VVHUMGYTDGJIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O4/c1-2-21-14-7-10(9-19)6-13(18)15(14)22-16(20)11-4-3-5-12(17)8-11/h3-9H,2H2,1H3.
What are the key properties of (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate?
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate has a molecular weight of 428.08 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate is sourced from PubChem (CID 4766839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).