4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C24H20BrFN4O4 — CID 58558347

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H20BrFN4O4/c25-17-13-16(9-10-18(17)26)30-22(29-33-23(30)32)21-19(27-34-28-21)14-20(31)24(11-5-2-6-12-24)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyRWGMREZOSNAGRZ-UHFFFAOYSA-N
MW527.35 g/mol
LogP4.79
Rot. Bonds6

About 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 58558347) has the molecular formula C24H20BrFN4O4 and a molecular weight of 527.35 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID58558347
Molecular FormulaC24H20BrFN4O4
Molecular Weight527.35 g/mol
Exact Mass526.07
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H20BrFN4O4/c25-17-13-16(9-10-18(17)26)30-22(29-33-23(30)32)21-19(27-34-28-21)14-20(31)24(11-5-2-6-12-24)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyRWGMREZOSNAGRZ-UHFFFAOYSA-N
XLogP4.79
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 58558347) is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=C(Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1(c2ccccc2)CCCCC1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is RWGMREZOSNAGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4O4/c25-17-13-16(9-10-18(17)26)30-22(29-33-23(30)32)21-19(27-34-28-21)14-20(31)24(11-5-2-6-12-24)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 527.35 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-oxo-2-(1-phenylcyclohexyl)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58558347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).