About ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate (PubChem CID 139561922) has the molecular formula C31H32N4O5
and a molecular weight of 540.62 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate |
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| PubChem CID | 139561922 |
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| Molecular Formula | C31H32N4O5 |
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| Molecular Weight | 540.62 g/mol |
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| Exact Mass | 540.24 |
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| IUPAC Name | ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate |
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| SMILES | CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12 |
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| InChI | InChI=1S/C31H32N4O5/c1-5-39-26(36)18-21-12-6-8-15-24(21)34-29(37)27-23-14-7-9-16-25(23)33-28(35-27)22-13-10-11-20(17-22)19-32-30(38)40-31(2,3)4/h6-17H,5,18-19H2,1-4H3,(H,32,38)(H,34,37) |
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| InChIKey | LJCYCFWFDHAZED-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 119.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.62 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate (CID 139561922) is ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12.
What is the InChIKey of ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The InChIKey is LJCYCFWFDHAZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-5-39-26(36)18-21-12-6-8-15-24(21)34-29(37)27-23-14-7-9-16-25(23)33-28(35-27)22-13-10-11-20(17-22)19-32-30(38)40-31(2,3)4/h6-17H,5,18-19H2,1-4H3,(H,32,38)(H,34,37).
What are the key properties of ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate has a molecular weight of 540.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).