3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

C29H41NO2 — CID 134693685

IUPAC3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCC(C)Cc1ccc(C(C)C2OCC3COC(C(C)c4ccc(CC(C)C)cc4)N32)cc1
InChIInChI=1S/C29H41NO2/c1-19(2)15-23-7-11-25(12-8-23)21(5)28-30-27(17-31-28)18-32-29(30)22(6)26-13-9-24(10-14-26)16-20(3)4/h7-14,19-22,27-29H,15-18H2,1-6H3
InChIKeyCOGFXEQSLUVJHI-UHFFFAOYSA-N
MW435.65 g/mol
LogP6.37
Rot. Bonds8

About 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 134693685) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID134693685
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCC(C)Cc1ccc(C(C)C2OCC3COC(C(C)c4ccc(CC(C)C)cc4)N32)cc1
InChIInChI=1S/C29H41NO2/c1-19(2)15-23-7-11-25(12-8-23)21(5)28-30-27(17-31-28)18-32-29(30)22(6)26-13-9-24(10-14-26)16-20(3)4/h7-14,19-22,27-29H,15-18H2,1-6H3
InChIKeyCOGFXEQSLUVJHI-UHFFFAOYSA-N
XLogP6.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 134693685) is 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is CC(C)Cc1ccc(C(C)C2OCC3COC(C(C)c4ccc(CC(C)C)cc4)N32)cc1.
What is the InChIKey of 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is COGFXEQSLUVJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO2/c1-19(2)15-23-7-11-25(12-8-23)21(5)28-30-27(17-31-28)18-32-29(30)22(6)26-13-9-24(10-14-26)16-20(3)4/h7-14,19-22,27-29H,15-18H2,1-6H3.
What are the key properties of 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 435.65 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[1-[4-(2-methylpropyl)phenyl]ethyl]-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 134693685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).