2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole

C18H26Br2N2O2 — CID 70179771

IUPAC2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole
SMILESBrC(CCCCCCCCCCC(Br)c1ncco1)c1ncco1
InChIInChI=1S/C18H26Br2N2O2/c19-15(17-21-11-13-23-17)9-7-5-3-1-2-4-6-8-10-16(20)18-22-12-14-24-18/h11-16H,1-10H2
InChIKeyWFOIXGPQEVAHAX-UHFFFAOYSA-N
MW462.23 g/mol
LogP7.14
Rot. Bonds13

About 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole

2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole (PubChem CID 70179771) has the molecular formula C18H26Br2N2O2 and a molecular weight of 462.23 g/mol. Its IUPAC name is 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole
PubChem CID70179771
Molecular FormulaC18H26Br2N2O2
Molecular Weight462.23 g/mol
Exact Mass460.04
IUPAC Name2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole
SMILESBrC(CCCCCCCCCCC(Br)c1ncco1)c1ncco1
InChIInChI=1S/C18H26Br2N2O2/c19-15(17-21-11-13-23-17)9-7-5-3-1-2-4-6-8-10-16(20)18-22-12-14-24-18/h11-16H,1-10H2
InChIKeyWFOIXGPQEVAHAX-UHFFFAOYSA-N
XLogP7.14
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.23
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole?
The IUPAC name of 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole (CID 70179771) is 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole.
What is the SMILES notation for 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole?
The canonical SMILES for 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole is BrC(CCCCCCCCCCC(Br)c1ncco1)c1ncco1.
What is the InChIKey of 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole?
The InChIKey is WFOIXGPQEVAHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Br2N2O2/c19-15(17-21-11-13-23-17)9-7-5-3-1-2-4-6-8-10-16(20)18-22-12-14-24-18/h11-16H,1-10H2.
What are the key properties of 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole?
2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole has a molecular weight of 462.23 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,12-dibromo-12-(1,3-oxazol-2-yl)dodecyl]-1,3-oxazole is sourced from PubChem (CID 70179771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).