About ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 163363811) has the molecular formula C30H28ClF3N4O4
and a molecular weight of 601.03 g/mol. Its IUPAC name is ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
Molecular Properties
| Compound Name | ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate |
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| PubChem CID | 163363811 |
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| Molecular Formula | C30H28ClF3N4O4 |
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| Molecular Weight | 601.03 g/mol |
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| Exact Mass | 600.18 |
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| IUPAC Name | ethyl 3-[2-[2-chloro-4-(trifluoromethyl)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(C(F)(F)F)cc1Cl)C2 |
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| InChI | InChI=1S/C30H28ClF3N4O4/c1-4-42-27(39)15-23(18-12-25-28(26(13-18)41-3)37(2)36-35-25)21-7-5-6-17-16-38(11-10-20(17)21)29(40)22-9-8-19(14-24(22)31)30(32,33)34/h5-9,12-14,23H,4,10-11,15-16H2,1-3H3 |
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| InChIKey | CPMYCOFTQKOKEF-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 86.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 601.03 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 163363811) is ethyl 3-[2-[2-chloro-4-(trifluoromethyl)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-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[2-[2-chloro-4-(trifluoromethyl)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(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is CPMYCOFTQKOKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O4/c1-4-42-27(39)15-23(18-12-25-28(26(13-18)41-3)37(2)36-35-25)21-7-5-6-17-16-38(11-10-20(17)21)29(40)22-9-8-19(14-24(22)31)30(32,33)34/h5-9,12-14,23H,4,10-11,15-16H2,1-3H3.
What are the key properties of ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 601.03 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 163363811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).