4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate

C66H60N12O18 — CID 102054934

IUPAC4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESC=CC(=O)OCCCCOC(=O)CCc1nc(-c2cccc(-c3noc(-c4cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C=C)n7)c6)no5)cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C=C)n7)c6)no5)c4)n3)c2)no1
InChIInChI=1S/C66H60N12O18/c1-4-52(79)85-28-7-10-31-88-55(82)25-22-49-67-58(73-91-49)40-16-13-19-43(34-40)61-70-64(94-76-61)46-37-47(65-71-62(77-95-65)44-20-14-17-41(35-44)59-68-50(92-74-59)23-26-56(83)89-32-11-8-29-86-53(80)5-2)39-48(38-46)66-72-63(78-96-66)45-21-15-18-42(36-45)60-69-51(93-75-60)24-27-57(84)90-33-12-9-30-87-54(81)6-3/h4-6,13-21,34-39H,1-3,7-12,22-33H2
InChIKeyZFMVMRBTLCWWLO-UHFFFAOYSA-N
MW1309.27 g/mol
LogP9.94
Rot. Bonds36

About 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate

4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 102054934) has the molecular formula C66H60N12O18 and a molecular weight of 1309.27 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID102054934
Molecular FormulaC66H60N12O18
Molecular Weight1309.27 g/mol
Exact Mass1308.41
IUPAC Name4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESC=CC(=O)OCCCCOC(=O)CCc1nc(-c2cccc(-c3noc(-c4cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C=C)n7)c6)no5)cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C=C)n7)c6)no5)c4)n3)c2)no1
InChIInChI=1S/C66H60N12O18/c1-4-52(79)85-28-7-10-31-88-55(82)25-22-49-67-58(73-91-49)40-16-13-19-43(34-40)61-70-64(94-76-61)46-37-47(65-71-62(77-95-65)44-20-14-17-41(35-44)59-68-50(92-74-59)23-26-56(83)89-32-11-8-29-86-53(80)5-2)39-48(38-46)66-72-63(78-96-66)45-21-15-18-42(36-45)60-69-51(93-75-60)24-27-57(84)90-33-12-9-30-87-54(81)6-3/h4-6,13-21,34-39H,1-3,7-12,22-33H2
InChIKeyZFMVMRBTLCWWLO-UHFFFAOYSA-N
XLogP9.94
TPSA391.32 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.27
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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'}

Analyze 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 102054934) is 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate is C=CC(=O)OCCCCOC(=O)CCc1nc(-c2cccc(-c3noc(-c4cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C=C)n7)c6)no5)cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C=C)n7)c6)no5)c4)n3)c2)no1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is ZFMVMRBTLCWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N12O18/c1-4-52(79)85-28-7-10-31-88-55(82)25-22-49-67-58(73-91-49)40-16-13-19-43(34-40)61-70-64(94-76-61)46-37-47(65-71-62(77-95-65)44-20-14-17-41(35-44)59-68-50(92-74-59)23-26-56(83)89-32-11-8-29-86-53(80)5-2)39-48(38-46)66-72-63(78-96-66)45-21-15-18-42(36-45)60-69-51(93-75-60)24-27-57(84)90-33-12-9-30-87-54(81)6-3/h4-6,13-21,34-39H,1-3,7-12,22-33H2.
What are the key properties of 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 1309.27 g/mol, XLogP of 9.94, 36 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 102054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).