2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde

C13H13IN2O2 — CID 53393353

IUPAC2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde
SMILESO=CCc1c(I)ncn1COCc1ccccc1
InChIInChI=1S/C13H13IN2O2/c14-13-12(6-7-17)16(9-15-13)10-18-8-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2
InChIKeyCTMBOBNEHBXQPV-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.40
Rot. Bonds6

About 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde

2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde (PubChem CID 53393353) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde
PubChem CID53393353
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde
SMILESO=CCc1c(I)ncn1COCc1ccccc1
InChIInChI=1S/C13H13IN2O2/c14-13-12(6-7-17)16(9-15-13)10-18-8-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2
InChIKeyCTMBOBNEHBXQPV-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-1-(phenylmethoxymethyl)benzimidazole
CID 102940721
6-methoxy-1-(phenylmethoxymethyl)-4,7-dihydrobenzimidazole
CID 73292795
[5-nitro-3-(phenylmethoxymethyl)imidazol-4-yl]methyl (2S)-2-acetamidopropanoate
CID 101182581
6,7-diphenyl-1-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 11632862
1-(phenylmethoxymethyl)pyrazin-2-one
CID 130538606
1-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
CID 102940740
2-[1-(phenylmethoxymethyl)imidazol-2-yl]ethanamine
CID 102940394
lithium;hydride;2-phenylacetaldehyde
CID 173089556
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
5-phenylmethoxypent-3-enal
CID 54324259
CID 66734377
CID 66734377
[(2S)-1-oxo-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propan-2-yl]carbamic acid
CID 68588264

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde?
The IUPAC name of 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde (CID 53393353) is 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde is O=CCc1c(I)ncn1COCc1ccccc1.
What is the InChIKey of 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde?
The InChIKey is CTMBOBNEHBXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c14-13-12(6-7-17)16(9-15-13)10-18-8-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2.
What are the key properties of 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde?
2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde has a molecular weight of 356.16 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-3-(phenylmethoxymethyl)imidazol-4-yl]acetaldehyde is sourced from PubChem (CID 53393353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).