4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde

C19H18N2O3 — CID 18446972

IUPAC4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1
InChIInChI=1S/C19H18N2O3/c1-3-13(2)23-17-10-8-16(9-11-17)19-20-18(21-24-19)15-6-4-14(12-22)5-7-15/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyJGCZKTDUGDTUQS-ZDUSSCGKSA-N
MW322.36 g/mol
LogP4.39
Rot. Bonds6

About 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde

4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 18446972) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
PubChem CID18446972
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1
InChIInChI=1S/C19H18N2O3/c1-3-13(2)23-17-10-8-16(9-11-17)19-20-18(21-24-19)15-6-4-14(12-22)5-7-15/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyJGCZKTDUGDTUQS-ZDUSSCGKSA-N
XLogP4.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 18446972) is 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is CC[C@H](C)Oc1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1.
What is the InChIKey of 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The InChIKey is JGCZKTDUGDTUQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-13(2)23-17-10-8-16(9-11-17)19-20-18(21-24-19)15-6-4-14(12-22)5-7-15/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 322.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 18446972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).