3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal

C13H17BrO2 — CID 117458994

IUPAC3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
SMILESCCc1cc(Br)c(OC)c(C(C)CC=O)c1
InChIInChI=1S/C13H17BrO2/c1-4-10-7-11(9(2)5-6-15)13(16-3)12(14)8-10/h6-9H,4-5H2,1-3H3
InChIKeyPHGSIZRXUPVFFM-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.71
Rot. Bonds5

About 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal

3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal (PubChem CID 117458994) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
PubChem CID117458994
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
SMILESCCc1cc(Br)c(OC)c(C(C)CC=O)c1
InChIInChI=1S/C13H17BrO2/c1-4-10-7-11(9(2)5-6-15)13(16-3)12(14)8-10/h6-9H,4-5H2,1-3H3
InChIKeyPHGSIZRXUPVFFM-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
methyl 2-(3-bromo-5-ethyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117488003
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]butanal
CID 117466879
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal?
The IUPAC name of 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal (CID 117458994) is 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal.
What is the SMILES notation for 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal?
The canonical SMILES for 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal is CCc1cc(Br)c(OC)c(C(C)CC=O)c1.
What is the InChIKey of 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal?
The InChIKey is PHGSIZRXUPVFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-4-10-7-11(9(2)5-6-15)13(16-3)12(14)8-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal?
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal has a molecular weight of 285.18 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal is sourced from PubChem (CID 117458994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).