5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate

C57H54N6O15 — CID 59593956

IUPAC5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESC=CC(=O)OCCCCCOC(=O)c1cccc(-c2noc(-c3cc(-c4nc(-c5cccc(C(=O)OCCCCCOC(=O)C=C)c5)no4)cc(-c4nc(-c5cccc(C(=O)OCCCCCOC(=O)C=C)c5)no4)c3)n2)c1
InChIInChI=1S/C57H54N6O15/c1-4-46(64)70-25-10-7-13-28-73-55(67)40-22-16-19-37(31-40)49-58-52(76-61-49)43-34-44(53-59-50(62-77-53)38-20-17-23-41(32-38)56(68)74-29-14-8-11-26-71-47(65)5-2)36-45(35-43)54-60-51(63-78-54)39-21-18-24-42(33-39)57(69)75-30-15-9-12-27-72-48(66)6-3/h4-6,16-24,31-36H,1-3,7-15,25-30H2
InChIKeyUXYKXQQXTBTQGZ-UHFFFAOYSA-N
MW1063.09 g/mol
LogP10.01
Rot. Bonds30

About 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate

5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 59593956) has the molecular formula C57H54N6O15 and a molecular weight of 1063.09 g/mol. Its IUPAC name is 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID59593956
Molecular FormulaC57H54N6O15
Molecular Weight1063.09 g/mol
Exact Mass1062.36
IUPAC Name5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESC=CC(=O)OCCCCCOC(=O)c1cccc(-c2noc(-c3cc(-c4nc(-c5cccc(C(=O)OCCCCCOC(=O)C=C)c5)no4)cc(-c4nc(-c5cccc(C(=O)OCCCCCOC(=O)C=C)c5)no4)c3)n2)c1
InChIInChI=1S/C57H54N6O15/c1-4-46(64)70-25-10-7-13-28-73-55(67)40-22-16-19-37(31-40)49-58-52(76-61-49)43-34-44(53-59-50(62-77-53)38-20-17-23-41(32-38)56(68)74-29-14-8-11-26-71-47(65)5-2)36-45(35-43)54-60-51(63-78-54)39-21-18-24-42(33-39)57(69)75-30-15-9-12-27-72-48(66)6-3/h4-6,16-24,31-36H,1-3,7-15,25-30H2
InChIKeyUXYKXQQXTBTQGZ-UHFFFAOYSA-N
XLogP10.01
TPSA274.56 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.09
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 59593956) is 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate is C=CC(=O)OCCCCCOC(=O)c1cccc(-c2noc(-c3cc(-c4nc(-c5cccc(C(=O)OCCCCCOC(=O)C=C)c5)no4)cc(-c4nc(-c5cccc(C(=O)OCCCCCOC(=O)C=C)c5)no4)c3)n2)c1.
What is the InChIKey of 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UXYKXQQXTBTQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N6O15/c1-4-46(64)70-25-10-7-13-28-73-55(67)40-22-16-19-37(31-40)49-58-52(76-61-49)43-34-44(53-59-50(62-77-53)38-20-17-23-41(32-38)56(68)74-29-14-8-11-26-71-47(65)5-2)36-45(35-43)54-60-51(63-78-54)39-21-18-24-42(33-39)57(69)75-30-15-9-12-27-72-48(66)6-3/h4-6,16-24,31-36H,1-3,7-15,25-30H2.
What are the key properties of 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 1063.09 g/mol, XLogP of 10.01, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoyloxypentyl 3-[5-[3,5-bis[3-[3-(5-prop-2-enoyloxypentoxycarbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 59593956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).