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

C22H18F3NO3 — CID 86669879

IUPAC3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
SMILESCC(C)Oc1ccc(-c2onc3c2CCc2cc(C=O)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C22H18F3NO3/c1-12(2)28-19-8-5-15(10-18(19)22(23,24)25)21-17-7-4-14-9-13(11-27)3-6-16(14)20(17)26-29-21/h3,5-6,8-12H,4,7H2,1-2H3
InChIKeyUYLFHYAFPIAYEH-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.73
Rot. Bonds4

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

3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde (PubChem CID 86669879) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
PubChem CID86669879
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
SMILESCC(C)Oc1ccc(-c2onc3c2CCc2cc(C=O)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C22H18F3NO3/c1-12(2)28-19-8-5-15(10-18(19)22(23,24)25)21-17-7-4-14-9-13(11-27)3-6-16(14)20(17)26-29-21/h3,5-6,8-12H,4,7H2,1-2H3
InChIKeyUYLFHYAFPIAYEH-UHFFFAOYSA-N
XLogP5.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The IUPAC name of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde (CID 86669879) is 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde.
What is the SMILES notation for 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The canonical SMILES for 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde is CC(C)Oc1ccc(-c2onc3c2CCc2cc(C=O)ccc2-3)cc1C(F)(F)F.
What is the InChIKey of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The InChIKey is UYLFHYAFPIAYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-12(2)28-19-8-5-15(10-18(19)22(23,24)25)21-17-7-4-14-9-13(11-27)3-6-16(14)20(17)26-29-21/h3,5-6,8-12H,4,7H2,1-2H3.
What are the key properties of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde has a molecular weight of 401.38 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde is sourced from PubChem (CID 86669879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).