3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde

C13H15IO3 — CID 90423668

IUPAC3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde
SMILESCOCCOc1cc(C=O)cc(C2CC2)c1I
InChIInChI=1S/C13H15IO3/c1-16-4-5-17-12-7-9(8-15)6-11(13(12)14)10-2-3-10/h6-8,10H,2-5H2,1H3
InChIKeyWSOWLTXQSHRNSN-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.01
Rot. Bonds6

About 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde

3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde (PubChem CID 90423668) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde.

Molecular Properties

Compound Name3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde
PubChem CID90423668
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Name3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde
SMILESCOCCOc1cc(C=O)cc(C2CC2)c1I
InChIInChI=1S/C13H15IO3/c1-16-4-5-17-12-7-9(8-15)6-11(13(12)14)10-2-3-10/h6-8,10H,2-5H2,1H3
InChIKeyWSOWLTXQSHRNSN-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde?
The IUPAC name of 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde (CID 90423668) is 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde.
What is the SMILES notation for 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde?
The canonical SMILES for 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde is COCCOc1cc(C=O)cc(C2CC2)c1I.
What is the InChIKey of 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde?
The InChIKey is WSOWLTXQSHRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO3/c1-16-4-5-17-12-7-9(8-15)6-11(13(12)14)10-2-3-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde?
3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde has a molecular weight of 346.16 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde is sourced from PubChem (CID 90423668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).