About 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione
5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione (PubChem CID 91389039) has the molecular formula C33H27N3O7
and a molecular weight of 577.59 g/mol. Its IUPAC name is 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione.
Molecular Properties
| Compound Name | 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione |
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| PubChem CID | 91389039 |
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| Molecular Formula | C33H27N3O7 |
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| Molecular Weight | 577.59 g/mol |
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| Exact Mass | 577.18 |
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| IUPAC Name | 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione |
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| SMILES | COCCOc1cc2ncnc(/N=C3\CC(=O)C(Oc4ccc(C(=O)C=Cc5ccccc5)cc4)=CC3=O)c2cc1OC |
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| InChI | InChI=1S/C33H27N3O7/c1-40-14-15-42-32-18-25-24(16-31(32)41-2)33(35-20-34-25)36-26-17-29(39)30(19-28(26)38)43-23-11-9-22(10-12-23)27(37)13-8-21-6-4-3-5-7-21/h3-13,16,18-20H,14-15,17H2,1-2H3/b13-8?,36-26+ |
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| InChIKey | CCJSLJBEKUXCCV-IIVRCXKESA-N |
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| XLogP | 5.14 |
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| TPSA | 126.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.59 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?
The IUPAC name of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione (CID 91389039) is 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione is COCCOc1cc2ncnc(/N=C3\CC(=O)C(Oc4ccc(C(=O)C=Cc5ccccc5)cc4)=CC3=O)c2cc1OC.
What is the InChIKey of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?
The InChIKey is CCJSLJBEKUXCCV-IIVRCXKESA-N. The full InChI is InChI=1S/C33H27N3O7/c1-40-14-15-42-32-18-25-24(16-31(32)41-2)33(35-20-34-25)36-26-17-29(39)30(19-28(26)38)43-23-11-9-22(10-12-23)27(37)13-8-21-6-4-3-5-7-21/h3-13,16,18-20H,14-15,17H2,1-2H3/b13-8?,36-26+.
What are the key properties of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?
5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione has a molecular weight of 577.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 91389039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).