About ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate
ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate (PubChem CID 59045285) has the molecular formula C34H29N5O3
and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate.
Molecular Properties
| Compound Name | ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate |
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| PubChem CID | 59045285 |
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| Molecular Formula | C34H29N5O3 |
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| Molecular Weight | 555.64 g/mol |
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| Exact Mass | 555.23 |
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| IUPAC Name | ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate |
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| SMILES | CCOC(=O)/C(=C\c1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1)c1nc2nc3ccccc3nc2o1 |
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| InChI | InChI=1S/C34H29N5O3/c1-4-41-34(40)28(32-37-31-33(42-32)36-30-13-9-8-12-29(30)35-31)22-23-14-16-26(17-15-23)39(25-10-6-5-7-11-25)27-20-18-24(19-21-27)38(2)3/h5-22H,4H2,1-3H3/b28-22- |
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| InChIKey | IYZZRCNETOXBAV-SLMZUGIISA-N |
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| XLogP | 7.41 |
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| TPSA | 84.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.64 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', '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 (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate (CID 59045285) is ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1)c1nc2nc3ccccc3nc2o1.
What is the InChIKey of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
The InChIKey is IYZZRCNETOXBAV-SLMZUGIISA-N. The full InChI is InChI=1S/C34H29N5O3/c1-4-41-34(40)28(32-37-31-33(42-32)36-30-13-9-8-12-29(30)35-31)22-23-14-16-26(17-15-23)39(25-10-6-5-7-11-25)27-20-18-24(19-21-27)38(2)3/h5-22H,4H2,1-3H3/b28-22-.
What are the key properties of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate has a molecular weight of 555.64 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate is sourced from PubChem (CID 59045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).