butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate

C39H29N7O6 — CID 170523887

IUPACbutyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2coc(-c3cccc(-c4nc(-c5cccc(-c6noc(-c7cccc(-c8nc(C)no8)c7)n6)c5)no4)c3)n2)c1
InChIInChI=1S/C39H29N7O6/c1-3-4-17-48-39(47)31-16-5-9-24(18-31)32-22-49-35(41-32)27-12-7-14-29(20-27)37-42-33(45-51-37)25-10-6-11-26(19-25)34-43-38(52-46-34)30-15-8-13-28(21-30)36-40-23(2)44-50-36/h5-16,18-22H,3-4,17H2,1-2H3
InChIKeyJPJMXWIRLFCUMT-UHFFFAOYSA-N
MW691.70 g/mol
LogP8.76
Rot. Bonds11

About butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate

butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate (PubChem CID 170523887) has the molecular formula C39H29N7O6 and a molecular weight of 691.70 g/mol. Its IUPAC name is butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate
PubChem CID170523887
Molecular FormulaC39H29N7O6
Molecular Weight691.70 g/mol
Exact Mass691.22
IUPAC Namebutyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2coc(-c3cccc(-c4nc(-c5cccc(-c6noc(-c7cccc(-c8nc(C)no8)c7)n6)c5)no4)c3)n2)c1
InChIInChI=1S/C39H29N7O6/c1-3-4-17-48-39(47)31-16-5-9-24(18-31)32-22-49-35(41-32)27-12-7-14-29(20-27)37-42-33(45-51-37)25-10-6-11-26(19-25)34-43-38(52-46-34)30-15-8-13-28(21-30)36-40-23(2)44-50-36/h5-16,18-22H,3-4,17H2,1-2H3
InChIKeyJPJMXWIRLFCUMT-UHFFFAOYSA-N
XLogP8.76
TPSA169.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate?
The IUPAC name of butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate (CID 170523887) is butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate.
What is the SMILES notation for butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate?
The canonical SMILES for butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate is CCCCOC(=O)c1cccc(-c2coc(-c3cccc(-c4nc(-c5cccc(-c6noc(-c7cccc(-c8nc(C)no8)c7)n6)c5)no4)c3)n2)c1.
What is the InChIKey of butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate?
The InChIKey is JPJMXWIRLFCUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N7O6/c1-3-4-17-48-39(47)31-16-5-9-24(18-31)32-22-49-35(41-32)27-12-7-14-29(20-27)37-42-33(45-51-37)25-10-6-11-26(19-25)34-43-38(52-46-34)30-15-8-13-28(21-30)36-40-23(2)44-50-36/h5-16,18-22H,3-4,17H2,1-2H3.
What are the key properties of butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate?
butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate has a molecular weight of 691.70 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[3-[3-[3-[5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-oxazol-4-yl]benzoate is sourced from PubChem (CID 170523887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).