3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate

C37H28N6O7 — CID 170523906

IUPAC3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCC(=O)OCCCOC(=O)c1cccc(-c2noc(-c3cccc(-c4nc(-c5cccc(-c6noc(-c7cccc(C)c7)n6)c5)no4)c3)n2)c1
InChIInChI=1S/C37H28N6O7/c1-22-8-3-12-27(18-22)34-38-31(41-48-34)24-9-4-10-25(19-24)32-39-35(49-42-32)28-13-6-14-29(21-28)36-40-33(43-50-36)26-11-5-15-30(20-26)37(45)47-17-7-16-46-23(2)44/h3-6,8-15,18-21H,7,16-17H2,1-2H3
InChIKeyOILYCNZVPOIZRM-UHFFFAOYSA-N
MW668.67 g/mol
LogP7.26
Rot. Bonds11

About 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate

3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 170523906) has the molecular formula C37H28N6O7 and a molecular weight of 668.67 g/mol. Its IUPAC name is 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID170523906
Molecular FormulaC37H28N6O7
Molecular Weight668.67 g/mol
Exact Mass668.20
IUPAC Name3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCC(=O)OCCCOC(=O)c1cccc(-c2noc(-c3cccc(-c4nc(-c5cccc(-c6noc(-c7cccc(C)c7)n6)c5)no4)c3)n2)c1
InChIInChI=1S/C37H28N6O7/c1-22-8-3-12-27(18-22)34-38-31(41-48-34)24-9-4-10-25(19-24)32-39-35(49-42-32)28-13-6-14-29(21-28)36-40-33(43-50-36)26-11-5-15-30(20-26)37(45)47-17-7-16-46-23(2)44/h3-6,8-15,18-21H,7,16-17H2,1-2H3
InChIKeyOILYCNZVPOIZRM-UHFFFAOYSA-N
XLogP7.26
TPSA169.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 170523886
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
2-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328474
2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 142953500
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
2-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63850250
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
[(1R)-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl] acetate
CID 44605722
N-[4-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103317
3-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 2237693

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 170523906) is 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate is CC(=O)OCCCOC(=O)c1cccc(-c2noc(-c3cccc(-c4nc(-c5cccc(-c6noc(-c7cccc(C)c7)n6)c5)no4)c3)n2)c1.
What is the InChIKey of 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is OILYCNZVPOIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N6O7/c1-22-8-3-12-27(18-22)34-38-31(41-48-34)24-9-4-10-25(19-24)32-39-35(49-42-32)28-13-6-14-29(21-28)36-40-33(43-50-36)26-11-5-15-30(20-26)37(45)47-17-7-16-46-23(2)44/h3-6,8-15,18-21H,7,16-17H2,1-2H3.
What are the key properties of 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 668.67 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropyl 3-[5-[3-[3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 170523906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).