3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal

C12H15ClO3 — CID 117358681

IUPAC3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
SMILESCOc1cc(CCC=O)c(OC)c(Cl)c1C
InChIInChI=1S/C12H15ClO3/c1-8-10(15-2)7-9(5-4-6-14)12(16-3)11(8)13/h6-7H,4-5H2,1-3H3
InChIKeyJQHTUDXZBAWPFY-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal

3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal (PubChem CID 117358681) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal.

Molecular Properties

Compound Name3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
PubChem CID117358681
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
SMILESCOc1cc(CCC=O)c(OC)c(Cl)c1C
InChIInChI=1S/C12H15ClO3/c1-8-10(15-2)7-9(5-4-6-14)12(16-3)11(8)13/h6-7H,4-5H2,1-3H3
InChIKeyJQHTUDXZBAWPFY-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.80
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-(3,4-dimethoxy-2-methylphenyl)propanal
CID 117297630
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 117305892
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethanamine
CID 22238091
3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
CID 174901017
3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117390156

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal?
The IUPAC name of 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal (CID 117358681) is 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal.
What is the SMILES notation for 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal?
The canonical SMILES for 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal is COc1cc(CCC=O)c(OC)c(Cl)c1C.
What is the InChIKey of 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal?
The InChIKey is JQHTUDXZBAWPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8-10(15-2)7-9(5-4-6-14)12(16-3)11(8)13/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal?
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal has a molecular weight of 242.70 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal is sourced from PubChem (CID 117358681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).