About butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 22187523) has the molecular formula C36H34FN3O5S
and a molecular weight of 639.75 g/mol. Its IUPAC name is butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
Molecular Properties
| Compound Name | butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate |
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| PubChem CID | 22187523 |
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| Molecular Formula | C36H34FN3O5S |
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| Molecular Weight | 639.75 g/mol |
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| Exact Mass | 639.22 |
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| IUPAC Name | butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate |
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| SMILES | CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C36H34FN3O5S/c1-3-4-22-45-36(44)26-14-16-28(17-15-26)38-33(41)24(2)46-30-20-18-29(19-21-30)39-35(43)32(23-27-12-8-9-13-31(27)37)40-34(42)25-10-6-5-7-11-25/h5-21,23-24H,3-4,22H2,1-2H3,(H,38,41)(H,39,43)(H,40,42)/b32-23- |
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| InChIKey | ISTXSQGYWGDNCV-SJIPCVTESA-N |
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| XLogP | 7.31 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.75 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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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Frequently Asked Questions
What is the IUPAC name of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 22187523) is butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is ISTXSQGYWGDNCV-SJIPCVTESA-N. The full InChI is InChI=1S/C36H34FN3O5S/c1-3-4-22-45-36(44)26-14-16-28(17-15-26)38-33(41)24(2)46-30-20-18-29(19-21-30)39-35(43)32(23-27-12-8-9-13-31(27)37)40-34(42)25-10-6-5-7-11-25/h5-21,23-24H,3-4,22H2,1-2H3,(H,38,41)(H,39,43)(H,40,42)/b32-23-.
What are the key properties of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 639.75 g/mol, XLogP of 7.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 22187523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).