About 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid
3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid (PubChem CID 146295095) has the molecular formula C30H27FN4O6
and a molecular weight of 558.57 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid.
Molecular Properties
| Compound Name | 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid |
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| PubChem CID | 146295095 |
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| Molecular Formula | C30H27FN4O6 |
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| Molecular Weight | 558.57 g/mol |
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| Exact Mass | 558.19 |
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| IUPAC Name | 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid |
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| SMILES | C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cccc(C(=O)O)c5)cc4F)ncnc3cc2OC)CC1 |
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| InChI | InChI=1S/C30H27FN4O6/c1-3-28(36)35-11-9-19(10-12-35)41-27-15-22-25(16-26(27)39-2)32-17-33-29(22)34-24-8-7-21(14-23(24)31)40-20-6-4-5-18(13-20)30(37)38/h3-8,13-17,19H,1,9-12H2,2H3,(H,37,38)(H,32,33,34) |
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| InChIKey | ZTFURAFXRIOXFS-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 123.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 558.57 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid (CID 146295095) is 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cccc(C(=O)O)c5)cc4F)ncnc3cc2OC)CC1.
What is the InChIKey of 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid?
The InChIKey is ZTFURAFXRIOXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6/c1-3-28(36)35-11-9-19(10-12-35)41-27-15-22-25(16-26(27)39-2)32-17-33-29(22)34-24-8-7-21(14-23(24)31)40-20-6-4-5-18(13-20)30(37)38/h3-8,13-17,19H,1,9-12H2,2H3,(H,37,38)(H,32,33,34).
What are the key properties of 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid?
3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid has a molecular weight of 558.57 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 146295095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).