6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde

C24H16F2N4O2 — CID 166556221

IUPAC6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde
SMILESCc1c(F)c(C=O)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C24H16F2N4O2/c1-13-21(26)16(11-31)9-20-22(13)32-24(28-20)15-5-3-4-14(8-15)18-7-6-17(25)10-19(18)23-29-27-12-30(23)2/h3-12H,1-2H3
InChIKeyIHOVXSUZFYOKPY-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.36
Rot. Bonds4

About 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde

6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde (PubChem CID 166556221) has the molecular formula C24H16F2N4O2 and a molecular weight of 430.41 g/mol. Its IUPAC name is 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde
PubChem CID166556221
Molecular FormulaC24H16F2N4O2
Molecular Weight430.41 g/mol
Exact Mass430.12
IUPAC Name6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde
SMILESCc1c(F)c(C=O)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C24H16F2N4O2/c1-13-21(26)16(11-31)9-20-22(13)32-24(28-20)15-5-3-4-14(8-15)18-7-6-17(25)10-19(18)23-29-27-12-30(23)2/h3-12H,1-2H3
InChIKeyIHOVXSUZFYOKPY-UHFFFAOYSA-N
XLogP5.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
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 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde (CID 166556221) is 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde is Cc1c(F)c(C=O)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.
What is the InChIKey of 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is IHOVXSUZFYOKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2/c1-13-21(26)16(11-31)9-20-22(13)32-24(28-20)15-5-3-4-14(8-15)18-7-6-17(25)10-19(18)23-29-27-12-30(23)2/h3-12H,1-2H3.
What are the key properties of 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde?
6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 430.41 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 166556221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).