3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde

C21H16F3NO4 — CID 18445398

IUPAC3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
SMILESCC1(C)COc2c(-c3cc(C=O)ccc3OC(F)(F)F)cc(-c3ncco3)cc21
InChIInChI=1S/C21H16F3NO4/c1-20(2)11-28-18-15(8-13(9-16(18)20)19-25-5-6-27-19)14-7-12(10-26)3-4-17(14)29-21(22,23)24/h3-10H,11H2,1-2H3
InChIKeyWYECIUFNZIFPFR-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.39
Rot. Bonds4

About 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde

3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde (PubChem CID 18445398) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
PubChem CID18445398
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Name3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
SMILESCC1(C)COc2c(-c3cc(C=O)ccc3OC(F)(F)F)cc(-c3ncco3)cc21
InChIInChI=1S/C21H16F3NO4/c1-20(2)11-28-18-15(8-13(9-16(18)20)19-25-5-6-27-19)14-7-12(10-26)3-4-17(14)29-21(22,23)24/h3-10H,11H2,1-2H3
InChIKeyWYECIUFNZIFPFR-UHFFFAOYSA-N
XLogP5.39
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 134919793
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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde (CID 18445398) is 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde is CC1(C)COc2c(-c3cc(C=O)ccc3OC(F)(F)F)cc(-c3ncco3)cc21.
What is the InChIKey of 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is WYECIUFNZIFPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c1-20(2)11-28-18-15(8-13(9-16(18)20)19-25-5-6-27-19)14-7-12(10-26)3-4-17(14)29-21(22,23)24/h3-10H,11H2,1-2H3.
What are the key properties of 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 403.36 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 18445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).