About tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate
tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate (PubChem CID 142088167) has the molecular formula C44H62N4O4
and a molecular weight of 711.00 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate |
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| PubChem CID | 142088167 |
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| Molecular Formula | C44H62N4O4 |
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| Molecular Weight | 711.00 g/mol |
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| Exact Mass | 710.48 |
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| IUPAC Name | tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate |
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| SMILES | CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(C=CC(=O)NCCC(=O)OC(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C44H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-45-39(49)29-23-35-19-25-37(26-20-35)42-43(48-34-47-42)38-27-21-36(22-28-38)24-30-40(50)46-33-31-41(51)52-44(2,3)4/h19-30,34H,5-18,31-33H2,1-4H3,(H,45,49)(H,46,50)(H,47,48)/b29-23+,30-24? |
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| InChIKey | XKWRNBSHYOCBFZ-WHXJFJODSA-N |
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| XLogP | 10.22 |
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| TPSA | 113.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 711.00 |
| LogP ≤ 5 | 10.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
The IUPAC name of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate (CID 142088167) is tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate is CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(C=CC(=O)NCCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
The InChIKey is XKWRNBSHYOCBFZ-WHXJFJODSA-N. The full InChI is InChI=1S/C44H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-45-39(49)29-23-35-19-25-37(26-20-35)42-43(48-34-47-42)38-27-21-36(22-28-38)24-30-40(50)46-33-31-41(51)52-44(2,3)4/h19-30,34H,5-18,31-33H2,1-4H3,(H,45,49)(H,46,50)(H,47,48)/b29-23+,30-24?.
What are the key properties of tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate?
tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate has a molecular weight of 711.00 g/mol, XLogP of 10.22, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate is sourced from PubChem (CID 142088167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).