3-(4-iodophenoxy)propanal

C9H9IO2 — CID 54362023

IUPAC3-(4-iodophenoxy)propanal
SMILESO=CCCOc1ccc(I)cc1
InChIInChI=1S/C9H9IO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2
InChIKeyLNSLONTYMQRUBA-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.26
Rot. Bonds4

About 3-(4-iodophenoxy)propanal

3-(4-iodophenoxy)propanal (PubChem CID 54362023) has the molecular formula C9H9IO2 and a molecular weight of 276.07 g/mol. Its IUPAC name is 3-(4-iodophenoxy)propanal.

Molecular Properties

Compound Name3-(4-iodophenoxy)propanal
PubChem CID54362023
Molecular FormulaC9H9IO2
Molecular Weight276.07 g/mol
Exact Mass275.96
IUPAC Name3-(4-iodophenoxy)propanal
SMILESO=CCCOc1ccc(I)cc1
InChIInChI=1S/C9H9IO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2
InChIKeyLNSLONTYMQRUBA-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylphenoxy)propanal
CID 63648707
1-fluoro-4-[2-(4-iodophenoxy)ethoxy]benzene
CID 141496951
1-(4-chlorobutoxy)-4-iodobenzene
CID 58186898
1-iodo-4-(3-phenoxypropoxy)benzene
CID 60665273
3-(2-iodophenoxy)propanal
CID 63039119
5-(4-fluorophenoxy)pentanal
CID 54288315
4-(3-oxopropoxy)phthalic acid
CID 57222594
ethane;2-methoxy-2-methylpropane;3-phenoxypropanal
CID 143934992
5-(4-iodophenoxy)pentanoic acid
CID 22915460
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
6-(4-iodophenoxy)hexan-1-ol
CID 58609394
[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate
CID 57274036

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenoxy)propanal?
The IUPAC name of 3-(4-iodophenoxy)propanal (CID 54362023) is 3-(4-iodophenoxy)propanal.
What is the SMILES notation for 3-(4-iodophenoxy)propanal?
The canonical SMILES for 3-(4-iodophenoxy)propanal is O=CCCOc1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenoxy)propanal?
The InChIKey is LNSLONTYMQRUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2.
What are the key properties of 3-(4-iodophenoxy)propanal?
3-(4-iodophenoxy)propanal has a molecular weight of 276.07 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenoxy)propanal is sourced from PubChem (CID 54362023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).