3-(3-bromo-4,5-dimethoxyphenyl)butanal

C12H15BrO3 — CID 117462993

IUPAC3-(3-bromo-4,5-dimethoxyphenyl)butanal
SMILESCOc1cc(C(C)CC=O)cc(Br)c1OC
InChIInChI=1S/C12H15BrO3/c1-8(4-5-14)9-6-10(13)12(16-3)11(7-9)15-2/h5-8H,4H2,1-3H3
InChIKeyXSVKEUDVKNEDAZ-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.16
Rot. Bonds5

About 3-(3-bromo-4,5-dimethoxyphenyl)butanal

3-(3-bromo-4,5-dimethoxyphenyl)butanal (PubChem CID 117462993) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-bromo-4,5-dimethoxyphenyl)butanal
PubChem CID117462993
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(3-bromo-4,5-dimethoxyphenyl)butanal
SMILESCOc1cc(C(C)CC=O)cc(Br)c1OC
InChIInChI=1S/C12H15BrO3/c1-8(4-5-14)9-6-10(13)12(16-3)11(7-9)15-2/h5-8H,4H2,1-3H3
InChIKeyXSVKEUDVKNEDAZ-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
CID 117490422
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239
1-(3-bromo-4,5-dimethoxyphenyl)ethane-1,2-diamine
CID 170894695
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)butanal?
The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)butanal (CID 117462993) is 3-(3-bromo-4,5-dimethoxyphenyl)butanal.
What is the SMILES notation for 3-(3-bromo-4,5-dimethoxyphenyl)butanal?
The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)butanal is COc1cc(C(C)CC=O)cc(Br)c1OC.
What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)butanal?
The InChIKey is XSVKEUDVKNEDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8(4-5-14)9-6-10(13)12(16-3)11(7-9)15-2/h5-8H,4H2,1-3H3.
What are the key properties of 3-(3-bromo-4,5-dimethoxyphenyl)butanal?
3-(3-bromo-4,5-dimethoxyphenyl)butanal has a molecular weight of 287.15 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-dimethoxyphenyl)butanal is sourced from PubChem (CID 117462993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).