About ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 163363821) has the molecular formula C30H30F2N4O5
and a molecular weight of 564.59 g/mol. Its IUPAC name is ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
Molecular Properties
| Compound Name | ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate |
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| PubChem CID | 163363821 |
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| Molecular Formula | C30H30F2N4O5 |
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| Molecular Weight | 564.59 g/mol |
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| Exact Mass | 564.22 |
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| IUPAC Name | ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate |
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| SMILES | CCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OC(F)F)cc1)C2 |
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| InChI | InChI=1S/C30H30F2N4O5/c1-4-40-27(37)16-24(20-14-25-28(26(15-20)39-3)35(2)34-33-25)23-7-5-6-19-17-36(13-12-22(19)23)29(38)18-8-10-21(11-9-18)41-30(31)32/h5-11,14-15,24,30H,4,12-13,16-17H2,1-3H3 |
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| InChIKey | YIDATQMDSMGOPD-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 95.78 Ų |
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| H-Bond Donors | |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 564.59 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 163363821) is ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is YIDATQMDSMGOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5/c1-4-40-27(37)16-24(20-14-25-28(26(15-20)39-3)35(2)34-33-25)23-7-5-6-19-17-36(13-12-22(19)23)29(38)18-8-10-21(11-9-18)41-30(31)32/h5-11,14-15,24,30H,4,12-13,16-17H2,1-3H3.
What are the key properties of ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 564.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 163363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).