About ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate (PubChem CID 166010153) has the molecular formula C31H35ClN2O3
and a molecular weight of 519.09 g/mol. Its IUPAC name is ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate |
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| PubChem CID | 166010153 |
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| Molecular Formula | C31H35ClN2O3 |
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| Molecular Weight | 519.09 g/mol |
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| Exact Mass | 518.23 |
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| IUPAC Name | ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate |
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| SMILES | CCOC(=O)/C=C/CNCCCCN1c2ccc(OCc3ccccc3)cc2CCc2ccc(Cl)cc21 |
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| InChI | InChI=1S/C31H35ClN2O3/c1-2-36-31(35)11-8-19-33-18-6-7-20-34-29-17-16-28(37-23-24-9-4-3-5-10-24)21-26(29)13-12-25-14-15-27(32)22-30(25)34/h3-5,8-11,14-17,21-22,33H,2,6-7,12-13,18-20,23H2,1H3/b11-8+ |
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| InChIKey | KCGZZRYNPTUDHH-DHZHZOJOSA-N |
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| XLogP | 6.64 |
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| TPSA | 50.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.09 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 1 |
| 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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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate (CID 166010153) is ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCN1c2ccc(OCc3ccccc3)cc2CCc2ccc(Cl)cc21.
What is the InChIKey of ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
The InChIKey is KCGZZRYNPTUDHH-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-2-36-31(35)11-8-19-33-18-6-7-20-34-29-17-16-28(37-23-24-9-4-3-5-10-24)21-26(29)13-12-25-14-15-27(32)22-30(25)34/h3-5,8-11,14-17,21-22,33H,2,6-7,12-13,18-20,23H2,1H3/b11-8+.
What are the key properties of ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?
ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate has a molecular weight of 519.09 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate is sourced from PubChem (CID 166010153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).