3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde

C22H13F3N2O3 — CID 86669875

IUPAC3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H13F3N2O3/c23-22(24,25)17-19(27-29-20(17)13-4-2-1-3-5-13)21-16-9-7-14-10-12(11-28)6-8-15(14)18(16)26-30-21/h1-6,8,10-11H,7,9H2
InChIKeyQAHJHMOFWMJUDT-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.59
Rot. Bonds3

About 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde

3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde (PubChem CID 86669875) has the molecular formula C22H13F3N2O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
PubChem CID86669875
Molecular FormulaC22H13F3N2O3
Molecular Weight410.35 g/mol
Exact Mass410.09
IUPAC Name3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H13F3N2O3/c23-22(24,25)17-19(27-29-20(17)13-4-2-1-3-5-13)21-16-9-7-14-10-12(11-28)6-8-15(14)18(16)26-30-21/h1-6,8,10-11H,7,9H2
InChIKeyQAHJHMOFWMJUDT-UHFFFAOYSA-N
XLogP5.59
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.59
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 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The IUPAC name of 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde (CID 86669875) is 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde.
What is the SMILES notation for 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The canonical SMILES for 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde is O=Cc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The InChIKey is QAHJHMOFWMJUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O3/c23-22(24,25)17-19(27-29-20(17)13-4-2-1-3-5-13)21-16-9-7-14-10-12(11-28)6-8-15(14)18(16)26-30-21/h1-6,8,10-11H,7,9H2.
What are the key properties of 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde has a molecular weight of 410.35 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde is sourced from PubChem (CID 86669875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).