3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal

C13H17ClO2 — CID 117354184

IUPAC3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
SMILESCOc1c(Cl)cc(CCC=O)cc1C(C)C
InChIInChI=1S/C13H17ClO2/c1-9(2)11-7-10(5-4-6-15)8-12(14)13(11)16-3/h6-9H,4-5H2,1-3H3
InChIKeyIYAJSTRBRMIEMM-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.60
Rot. Bonds5

About 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal

3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal (PubChem CID 117354184) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
PubChem CID117354184
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
SMILESCOc1c(Cl)cc(CCC=O)cc1C(C)C
InChIInChI=1S/C13H17ClO2/c1-9(2)11-7-10(5-4-6-15)8-12(14)13(11)16-3/h6-9H,4-5H2,1-3H3
InChIKeyIYAJSTRBRMIEMM-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.60
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-ethyl-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117340941
3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117390156
3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117481967
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
2-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethanol
CID 117345630
(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
CID 117352025
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
3-(4-bromo-3-chloro-5-fluorophenyl)propanal
CID 117418227
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
CID 117358681

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal?
The IUPAC name of 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal (CID 117354184) is 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal.
What is the SMILES notation for 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal?
The canonical SMILES for 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal is COc1c(Cl)cc(CCC=O)cc1C(C)C.
What is the InChIKey of 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal?
The InChIKey is IYAJSTRBRMIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)11-7-10(5-4-6-15)8-12(14)13(11)16-3/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal?
3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal has a molecular weight of 240.73 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal is sourced from PubChem (CID 117354184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).