4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde

C27H24N4O4 — CID 123397066

IUPAC4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESCCN(CC)c1ccc(-c2nc(Oc3ccc(C=O)cc3)nc(Oc3ccc(C=O)cc3)n2)cc1
InChIInChI=1S/C27H24N4O4/c1-3-31(4-2)22-11-9-21(10-12-22)25-28-26(34-23-13-5-19(17-32)6-14-23)30-27(29-25)35-24-15-7-20(18-33)8-16-24/h5-18H,3-4H2,1-2H3
InChIKeyNOQZJGSZUFQUKO-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.59
Rot. Bonds10

About 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde

4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde (PubChem CID 123397066) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
PubChem CID123397066
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESCCN(CC)c1ccc(-c2nc(Oc3ccc(C=O)cc3)nc(Oc3ccc(C=O)cc3)n2)cc1
InChIInChI=1S/C27H24N4O4/c1-3-31(4-2)22-11-9-21(10-12-22)25-28-26(34-23-13-5-19(17-32)6-14-23)30-27(29-25)35-24-15-7-20(18-33)8-16-24/h5-18H,3-4H2,1-2H3
InChIKeyNOQZJGSZUFQUKO-UHFFFAOYSA-N
XLogP5.59
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The IUPAC name of 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde (CID 123397066) is 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The canonical SMILES for 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde is CCN(CC)c1ccc(-c2nc(Oc3ccc(C=O)cc3)nc(Oc3ccc(C=O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The InChIKey is NOQZJGSZUFQUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-3-31(4-2)22-11-9-21(10-12-22)25-28-26(34-23-13-5-19(17-32)6-14-23)30-27(29-25)35-24-15-7-20(18-33)8-16-24/h5-18H,3-4H2,1-2H3.
What are the key properties of 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde has a molecular weight of 468.51 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(diethylamino)phenyl]-6-(4-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde is sourced from PubChem (CID 123397066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).