3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal

C12H15BrO2 — CID 117430397

IUPAC3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal
SMILESCCc1c(Br)cc(CCC=O)cc1OC
InChIInChI=1S/C12H15BrO2/c1-3-10-11(13)7-9(5-4-6-14)8-12(10)15-2/h6-8H,3-5H2,1-2H3
InChIKeyRUHVPPNTZLLPCN-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.15
Rot. Bonds5

About 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal

3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal (PubChem CID 117430397) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal
PubChem CID117430397
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal
SMILESCCc1c(Br)cc(CCC=O)cc1OC
InChIInChI=1S/C12H15BrO2/c1-3-10-11(13)7-9(5-4-6-14)8-12(10)15-2/h6-8H,3-5H2,1-2H3
InChIKeyRUHVPPNTZLLPCN-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.15
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-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]propanal
CID 167727510
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
3-[3-bromo-5-(bromomethyl)phenyl]propanal
CID 131596322
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
3-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117340941
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
CID 134621964
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
CID 117447245
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal?
The IUPAC name of 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal (CID 117430397) is 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal?
The canonical SMILES for 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal is CCc1c(Br)cc(CCC=O)cc1OC.
What is the InChIKey of 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal?
The InChIKey is RUHVPPNTZLLPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-10-11(13)7-9(5-4-6-14)8-12(10)15-2/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal?
3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal has a molecular weight of 271.15 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal is sourced from PubChem (CID 117430397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).