3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

C36H53NO2 — CID 69241525

IUPAC3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESC=CCC12COC(CCC(C)c3ccc(C(C)(C)C)cc3)N1C(CCC(C)c1ccc(C(C)(C)C)cc1)OC2
InChIInChI=1S/C36H53NO2/c1-10-23-36-24-38-32(21-11-26(2)28-13-17-30(18-14-28)34(4,5)6)37(36)33(39-25-36)22-12-27(3)29-15-19-31(20-16-29)35(7,8)9/h10,13-20,26-27,32-33H,1,11-12,21-25H2,2-9H3
InChIKeyQORTXJHNHVOSSH-UHFFFAOYSA-N
MW531.83 g/mol
LogP9.08
Rot. Bonds10

About 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 69241525) has the molecular formula C36H53NO2 and a molecular weight of 531.83 g/mol. Its IUPAC name is 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-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-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID69241525
Molecular FormulaC36H53NO2
Molecular Weight531.83 g/mol
Exact Mass531.41
IUPAC Name3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESC=CCC12COC(CCC(C)c3ccc(C(C)(C)C)cc3)N1C(CCC(C)c1ccc(C(C)(C)C)cc1)OC2
InChIInChI=1S/C36H53NO2/c1-10-23-36-24-38-32(21-11-26(2)28-13-17-30(18-14-28)34(4,5)6)37(36)33(39-25-36)22-12-27(3)29-15-19-31(20-16-29)35(7,8)9/h10,13-20,26-27,32-33H,1,11-12,21-25H2,2-9H3
InChIKeyQORTXJHNHVOSSH-UHFFFAOYSA-N
XLogP9.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-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-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 69241525) is 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is C=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-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is QORTXJHNHVOSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO2/c1-10-23-36-24-38-32(21-11-26(2)28-13-17-30(18-14-28)34(4,5)6)37(36)33(39-25-36)22-12-27(3)29-15-19-31(20-16-29)35(7,8)9/h10,13-20,26-27,32-33H,1,11-12,21-25H2,2-9H3.
What are the key properties of 3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 531.83 g/mol, XLogP of 9.08, 10 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-prop-2-enyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 69241525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).