2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde

C21H14FN3O4 — CID 10200452

IUPAC2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde
SMILESO=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C21H14FN3O4/c22-15-8-6-14(7-9-15)18-19(25(12-13-26)29-20(18)27)17-10-11-23-21(24-17)28-16-4-2-1-3-5-16/h1-11,13H,12H2
InChIKeyXXWLPWNCHXTDFX-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde

2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde (PubChem CID 10200452) has the molecular formula C21H14FN3O4 and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde
PubChem CID10200452
Molecular FormulaC21H14FN3O4
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde
SMILESO=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C21H14FN3O4/c22-15-8-6-14(7-9-15)18-19(25(12-13-26)29-20(18)27)17-10-11-23-21(24-17)28-16-4-2-1-3-5-16/h1-11,13H,12H2
InChIKeyXXWLPWNCHXTDFX-UHFFFAOYSA-N
XLogP3.70
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.70
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 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde (CID 10200452) is 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde is O=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde?
The InChIKey is XXWLPWNCHXTDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4/c22-15-8-6-14(7-9-15)18-19(25(12-13-26)29-20(18)27)17-10-11-23-21(24-17)28-16-4-2-1-3-5-16/h1-11,13H,12H2.
What are the key properties of 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde?
2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde has a molecular weight of 391.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-oxo-3-(2-phenoxypyrimidin-4-yl)-1,2-oxazol-2-yl]acetaldehyde is sourced from PubChem (CID 10200452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).