2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene

C17H17IO4 — CID 143330300

IUPAC2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene
SMILESCCOc1ccccc1I.O=CC1COc2ccccc2O1
InChIInChI=1S/C9H8O3.C8H9IO/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;1-2-10-8-6-4-3-5-7(8)9/h1-5,7H,6H2;3-6H,2H2,1H3
InChIKeyCJRZPEVRYXMQCN-UHFFFAOYSA-N
MW412.22 g/mol
LogP3.72
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene

2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene (PubChem CID 143330300) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene
PubChem CID143330300
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Name2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene
SMILESCCOc1ccccc1I.O=CC1COc2ccccc2O1
InChIInChI=1S/C9H8O3.C8H9IO/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;1-2-10-8-6-4-3-5-7(8)9/h1-5,7H,6H2;3-6H,2H2,1H3
InChIKeyCJRZPEVRYXMQCN-UHFFFAOYSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 53.72
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'}

Analyze 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene 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 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene (CID 143330300) is 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene is CCOc1ccccc1I.O=CC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene?
The InChIKey is CJRZPEVRYXMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C8H9IO/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;1-2-10-8-6-4-3-5-7(8)9/h1-5,7H,6H2;3-6H,2H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene?
2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene has a molecular weight of 412.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-3-carbaldehyde;1-ethoxy-2-iodobenzene is sourced from PubChem (CID 143330300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).