About 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 73335194) has the molecular formula C34H37N3O5
and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
Molecular Properties
| Compound Name | 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate |
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| PubChem CID | 73335194 |
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| Molecular Formula | C34H37N3O5 |
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| Molecular Weight | 567.69 g/mol |
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| Exact Mass | 567.27 |
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| IUPAC Name | 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate |
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| SMILES | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)cc23)c1 |
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| InChI | InChI=1S/C34H37N3O5/c1-6-25-8-7-9-28(19-25)37-33-29-20-31(32(40-15-14-39-5)21-30(29)35-22-36-33)41-16-17-42-34(38)24(4)27-12-10-26(11-13-27)18-23(2)3/h1,7-13,19-24H,14-18H2,2-5H3,(H,35,36,37) |
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| InChIKey | ZFAIEFCFFQKTBV-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 91.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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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 | 567.69 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 73335194) is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)cc23)c1.
What is the InChIKey of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is ZFAIEFCFFQKTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-6-25-8-7-9-28(19-25)37-33-29-20-31(32(40-15-14-39-5)21-30(29)35-22-36-33)41-16-17-42-34(38)24(4)27-12-10-26(11-13-27)18-23(2)3/h1,7-13,19-24H,14-18H2,2-5H3,(H,35,36,37).
What are the key properties of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 567.69 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 73335194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).