5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde

C20H23N3O5 — CID 11090307

IUPAC5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde
SMILESCOc1cc(C2OC(c3ccc(N(C)C)cc3)=NN2C=O)cc(OC)c1OC
InChIInChI=1S/C20H23N3O5/c1-22(2)15-8-6-13(7-9-15)19-21-23(12-24)20(28-19)14-10-16(25-3)18(27-5)17(11-14)26-4/h6-12,20H,1-5H3
InChIKeyBZCCYVICHARQHK-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.63
Rot. Bonds7

About 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde

5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde (PubChem CID 11090307) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde
PubChem CID11090307
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde
SMILESCOc1cc(C2OC(c3ccc(N(C)C)cc3)=NN2C=O)cc(OC)c1OC
InChIInChI=1S/C20H23N3O5/c1-22(2)15-8-6-13(7-9-15)19-21-23(12-24)20(28-19)14-10-16(25-3)18(27-5)17(11-14)26-4/h6-12,20H,1-5H3
InChIKeyBZCCYVICHARQHK-UHFFFAOYSA-N
XLogP2.63
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde (CID 11090307) is 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde is COc1cc(C2OC(c3ccc(N(C)C)cc3)=NN2C=O)cc(OC)c1OC.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde?
The InChIKey is BZCCYVICHARQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-22(2)15-8-6-13(7-9-15)19-21-23(12-24)20(28-19)14-10-16(25-3)18(27-5)17(11-14)26-4/h6-12,20H,1-5H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde?
5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde has a molecular weight of 385.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carbaldehyde is sourced from PubChem (CID 11090307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).