3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

C26H33F2NO3 — CID 102552584

IUPAC3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCCCCCCCCOCC12COC(c3ccc(F)cc3)N1C(c1ccc(F)cc1)OC2
InChIInChI=1S/C26H33F2NO3/c1-2-3-4-5-6-7-16-30-17-26-18-31-24(20-8-12-22(27)13-9-20)29(26)25(32-19-26)21-10-14-23(28)15-11-21/h8-15,24-25H,2-7,16-19H2,1H3
InChIKeyCVIAQUAIMWJTQD-UHFFFAOYSA-N
MW445.55 g/mol
LogP6.14
Rot. Bonds11

About 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 102552584) has the molecular formula C26H33F2NO3 and a molecular weight of 445.55 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID102552584
Molecular FormulaC26H33F2NO3
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCCCCCCCCOCC12COC(c3ccc(F)cc3)N1C(c1ccc(F)cc1)OC2
InChIInChI=1S/C26H33F2NO3/c1-2-3-4-5-6-7-16-30-17-26-18-31-24(20-8-12-22(27)13-9-20)29(26)25(32-19-26)21-10-14-23(28)15-11-21/h8-15,24-25H,2-7,16-19H2,1H3
InChIKeyCVIAQUAIMWJTQD-UHFFFAOYSA-N
XLogP6.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 102552584) is 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is CCCCCCCCOCC12COC(c3ccc(F)cc3)N1C(c1ccc(F)cc1)OC2.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is CVIAQUAIMWJTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO3/c1-2-3-4-5-6-7-16-30-17-26-18-31-24(20-8-12-22(27)13-9-20)29(26)25(32-19-26)21-10-14-23(28)15-11-21/h8-15,24-25H,2-7,16-19H2,1H3.
What are the key properties of 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 445.55 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-7a-(octoxymethyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 102552584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).