3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

C35H53NO2 — CID 69225403

IUPAC3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCCC12COC(CCC(C)c3ccc(C(C)(C)C)cc3)N1C(CCC(C)c1ccc(C(C)(C)C)cc1)OC2
InChIInChI=1S/C35H53NO2/c1-10-35-23-37-31(21-11-25(2)27-13-17-29(18-14-27)33(4,5)6)36(35)32(38-24-35)22-12-26(3)28-15-19-30(20-16-28)34(7,8)9/h13-20,25-26,31-32H,10-12,21-24H2,1-9H3
InChIKeyAGEDACWGEZSONU-UHFFFAOYSA-N
MW519.81 g/mol
LogP8.91
Rot. Bonds9

About 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 69225403) has the molecular formula C35H53NO2 and a molecular weight of 519.81 g/mol. Its IUPAC name is 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID69225403
Molecular FormulaC35H53NO2
Molecular Weight519.81 g/mol
Exact Mass519.41
IUPAC Name3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCCC12COC(CCC(C)c3ccc(C(C)(C)C)cc3)N1C(CCC(C)c1ccc(C(C)(C)C)cc1)OC2
InChIInChI=1S/C35H53NO2/c1-10-35-23-37-31(21-11-25(2)27-13-17-29(18-14-27)33(4,5)6)36(35)32(38-24-35)22-12-26(3)28-15-19-30(20-16-28)34(7,8)9/h13-20,25-26,31-32H,10-12,21-24H2,1-9H3
InChIKeyAGEDACWGEZSONU-UHFFFAOYSA-N
XLogP8.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 69225403) is 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is CCC12COC(CCC(C)c3ccc(C(C)(C)C)cc3)N1C(CCC(C)c1ccc(C(C)(C)C)cc1)OC2.
What is the InChIKey of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is AGEDACWGEZSONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO2/c1-10-35-23-37-31(21-11-25(2)27-13-17-29(18-14-27)33(4,5)6)36(35)32(38-24-35)22-12-26(3)28-15-19-30(20-16-28)34(7,8)9/h13-20,25-26,31-32H,10-12,21-24H2,1-9H3.
What are the key properties of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 519.81 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 69225403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).