3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal

C12H12Br2O2 — CID 79331302

IUPAC3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
SMILESCCOc1c(Br)cc(Br)cc1C=C(C)C=O
InChIInChI=1S/C12H12Br2O2/c1-3-16-12-9(4-8(2)7-15)5-10(13)6-11(12)14/h4-7H,3H2,1-2H3
InChIKeyCYSQJPSXCLXAGO-UHFFFAOYSA-N
MW348.03 g/mol
LogP4.21
Rot. Bonds4

About 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal

3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal (PubChem CID 79331302) has the molecular formula C12H12Br2O2 and a molecular weight of 348.03 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
PubChem CID79331302
Molecular FormulaC12H12Br2O2
Molecular Weight348.03 g/mol
Exact Mass345.92
IUPAC Name3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
SMILESCCOc1c(Br)cc(Br)cc1C=C(C)C=O
InChIInChI=1S/C12H12Br2O2/c1-3-16-12-9(4-8(2)7-15)5-10(13)6-11(12)14/h4-7H,3H2,1-2H3
InChIKeyCYSQJPSXCLXAGO-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
1,5-dibromo-3-(2,2-dibromoethenyl)-2-ethoxybenzene
CID 130532004
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334570
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329832
3-(3,5-dibromo-2-ethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340569
N-[(3,5-dibromo-2-ethoxyphenyl)methylidene]hydroxylamine
CID 75574757
2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
CID 79335525
2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329452
3-(3,5-dibromo-2-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334797
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598848
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal?
The IUPAC name of 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal (CID 79331302) is 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal.
What is the SMILES notation for 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal?
The canonical SMILES for 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal is CCOc1c(Br)cc(Br)cc1C=C(C)C=O.
What is the InChIKey of 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal?
The InChIKey is CYSQJPSXCLXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O2/c1-3-16-12-9(4-8(2)7-15)5-10(13)6-11(12)14/h4-7H,3H2,1-2H3.
What are the key properties of 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal?
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal has a molecular weight of 348.03 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal is sourced from PubChem (CID 79331302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).