About 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate (PubChem CID 123696138) has the molecular formula C45H53N5O8
and a molecular weight of 791.95 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate.
Molecular Properties
| Compound Name | 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate |
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| PubChem CID | 123696138 |
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| Molecular Formula | C45H53N5O8 |
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| Molecular Weight | 791.95 g/mol |
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| Exact Mass | 791.39 |
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| IUPAC Name | 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate |
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| SMILES | C=CC(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCCC)CCCC(C#N)CCN(CCCC)c2ccc(C=C(C#N)C(=O)OCCOC(=O)C=C)cc2)cc1 |
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| InChI | InChI=1S/C45H53N5O8/c1-5-9-22-49(40-17-13-35(14-18-40)30-38(33-47)44(53)57-28-26-55-42(51)7-3)24-11-12-37(32-46)21-25-50(23-10-6-2)41-19-15-36(16-20-41)31-39(34-48)45(54)58-29-27-56-43(52)8-4/h7-8,13-20,30-31,37H,3-6,9-12,21-29H2,1-2H3 |
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| InChIKey | OYRSKXFXAWNORH-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 183.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 791.95 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate (CID 123696138) is 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate is C=CC(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCCC)CCCC(C#N)CCN(CCCC)c2ccc(C=C(C#N)C(=O)OCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is OYRSKXFXAWNORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O8/c1-5-9-22-49(40-17-13-35(14-18-40)30-38(33-47)44(53)57-28-26-55-42(51)7-3)24-11-12-37(32-46)21-25-50(23-10-6-2)41-19-15-36(16-20-41)31-39(34-48)45(54)58-29-27-56-43(52)8-4/h7-8,13-20,30-31,37H,3-6,9-12,21-29H2,1-2H3.
What are the key properties of 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate?
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 791.95 g/mol, XLogP of 7.27, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 123696138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).