4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde

C18H15F2N3O3 — CID 53380808

IUPAC4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H15F2N3O3/c19-14-3-6-16(17(20)7-14)18(25,9-23-12-21-11-22-23)10-26-15-4-1-13(8-24)2-5-15/h1-8,11-12,25H,9-10H2
InChIKeyWEPPVVMXIFHLMC-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.34
Rot. Bonds7

About 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde

4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde (PubChem CID 53380808) has the molecular formula C18H15F2N3O3 and a molecular weight of 359.33 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde
PubChem CID53380808
Molecular FormulaC18H15F2N3O3
Molecular Weight359.33 g/mol
Exact Mass359.11
IUPAC Name4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H15F2N3O3/c19-14-3-6-16(17(20)7-14)18(25,9-23-12-21-11-22-23)10-26-15-4-1-13(8-24)2-5-15/h1-8,11-12,25H,9-10H2
InChIKeyWEPPVVMXIFHLMC-UHFFFAOYSA-N
XLogP2.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde?
The IUPAC name of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde (CID 53380808) is 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde is O=Cc1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde?
The InChIKey is WEPPVVMXIFHLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3/c19-14-3-6-16(17(20)7-14)18(25,9-23-12-21-11-22-23)10-26-15-4-1-13(8-24)2-5-15/h1-8,11-12,25H,9-10H2.
What are the key properties of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde?
4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde has a molecular weight of 359.33 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 53380808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).