About ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate
ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate (PubChem CID 52931879) has the molecular formula C30H27N5O6
and a molecular weight of 553.58 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 52931879 |
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| Molecular Formula | C30H27N5O6 |
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| Molecular Weight | 553.58 g/mol |
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| Exact Mass | 553.20 |
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| IUPAC Name | ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate |
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| SMILES | CCOC(=O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)OCC)cc2)cc1 |
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| InChI | InChI=1S/C30H27N5O6/c1-3-40-27(36)17-9-20-5-11-22(12-6-20)31-29-30(34-26-19-24(35(38)39)15-16-25(26)33-29)32-23-13-7-21(8-14-23)10-18-28(37)41-4-2/h5-19H,3-4H2,1-2H3,(H,31,33)(H,32,34)/b17-9+,18-10+ |
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| InChIKey | MIJYITJQDNUCKD-BEQMOXJMSA-N |
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| XLogP | 6.18 |
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| TPSA | 145.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.58 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate (CID 52931879) is ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate?
The InChIKey is MIJYITJQDNUCKD-BEQMOXJMSA-N. The full InChI is InChI=1S/C30H27N5O6/c1-3-40-27(36)17-9-20-5-11-22(12-6-20)31-29-30(34-26-19-24(35(38)39)15-16-25(26)33-29)32-23-13-7-21(8-14-23)10-18-28(37)41-4-2/h5-19H,3-4H2,1-2H3,(H,31,33)(H,32,34)/b17-9+,18-10+.
What are the key properties of ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate has a molecular weight of 553.58 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 52931879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).