About [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate (PubChem CID 164843008) has the molecular formula C37H38FN7O4
and a molecular weight of 663.75 g/mol. Its IUPAC name is [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate.
Molecular Properties
| Compound Name | [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate |
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| PubChem CID | 164843008 |
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| Molecular Formula | C37H38FN7O4 |
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| Molecular Weight | 663.75 g/mol |
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| Exact Mass | 663.30 |
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| IUPAC Name | [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate |
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| SMILES | C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OC(=O)CCCCCC)cc4)cc3)c(F)c2)cc1 |
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| InChI | InChI=1S/C37H38FN7O4/c1-4-6-7-8-9-37(47)49-33-21-16-30(17-22-33)40-39-27-10-12-28(13-11-27)42-44-35-23-18-31(26-34(35)38)43-41-29-14-19-32(20-15-29)45(3)24-25-48-36(46)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b40-39+,43-41+,44-42+ |
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| InChIKey | WLQKYPPMTNXYDY-AGPYNHEDSA-N |
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| XLogP | 11.11 |
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| TPSA | 130.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 663.75 |
| LogP ≤ 5 | 11.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?
The IUPAC name of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate (CID 164843008) is [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate.
What is the SMILES notation for [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?
The canonical SMILES for [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate is C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OC(=O)CCCCCC)cc4)cc3)c(F)c2)cc1.
What is the InChIKey of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?
The InChIKey is WLQKYPPMTNXYDY-AGPYNHEDSA-N. The full InChI is InChI=1S/C37H38FN7O4/c1-4-6-7-8-9-37(47)49-33-21-16-30(17-22-33)40-39-27-10-12-28(13-11-27)42-44-35-23-18-31(26-34(35)38)43-41-29-14-19-32(20-15-29)45(3)24-25-48-36(46)5-2/h5,10-23,26H,2,4,6-9,24-25H2,1,3H3/b40-39+,43-41+,44-42+.
What are the key properties of [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate?
[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate has a molecular weight of 663.75 g/mol, XLogP of 11.11, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate is sourced from PubChem (CID 164843008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).