3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde

C24H19IN2O4 — CID 161288821

IUPAC3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde
SMILESO=Cc1cccc(I)c1.O=Cc1cccc(Oc2cccnc2)c1.Oc1cccnc1
InChIInChI=1S/C12H9NO2.C7H5IO.C5H5NO/c14-9-10-3-1-4-11(7-10)15-12-5-2-6-13-8-12;8-7-3-1-2-6(4-7)5-9;7-5-2-1-3-6-4-5/h1-9H;1-5H;1-4,7H
InChIKeyVGBPLWVHETXYFP-UHFFFAOYSA-N
MW526.33 g/mol
LogP5.58
Rot. Bonds4

About 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde

3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde (PubChem CID 161288821) has the molecular formula C24H19IN2O4 and a molecular weight of 526.33 g/mol. Its IUPAC name is 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde.

Molecular Properties

Compound Name3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde
PubChem CID161288821
Molecular FormulaC24H19IN2O4
Molecular Weight526.33 g/mol
Exact Mass526.04
IUPAC Name3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde
SMILESO=Cc1cccc(I)c1.O=Cc1cccc(Oc2cccnc2)c1.Oc1cccnc1
InChIInChI=1S/C12H9NO2.C7H5IO.C5H5NO/c14-9-10-3-1-4-11(7-10)15-12-5-2-6-13-8-12;8-7-3-1-2-6(4-7)5-9;7-5-2-1-3-6-4-5/h1-9H;1-5H;1-4,7H
InChIKeyVGBPLWVHETXYFP-UHFFFAOYSA-N
XLogP5.58
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde?
The IUPAC name of 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde (CID 161288821) is 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde.
What is the SMILES notation for 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde?
The canonical SMILES for 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde is O=Cc1cccc(I)c1.O=Cc1cccc(Oc2cccnc2)c1.Oc1cccnc1.
What is the InChIKey of 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde?
The InChIKey is VGBPLWVHETXYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.C7H5IO.C5H5NO/c14-9-10-3-1-4-11(7-10)15-12-5-2-6-13-8-12;8-7-3-1-2-6(4-7)5-9;7-5-2-1-3-6-4-5/h1-9H;1-5H;1-4,7H.
What are the key properties of 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde?
3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde has a molecular weight of 526.33 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde is sourced from PubChem (CID 161288821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).