About 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate
1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 87882076) has the molecular formula C30H29Cl2N3O3
and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate |
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| PubChem CID | 87882076 |
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| Molecular Formula | C30H29Cl2N3O3 |
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| Molecular Weight | 550.49 g/mol |
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| Exact Mass | 549.16 |
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| IUPAC Name | 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate |
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| SMILES | C#Cc1cccc(Cl)c1.CCOC(=O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccc(OC)nc2)CC1 |
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| InChI | InChI=1S/C22H24ClN3O3.C8H5Cl/c1-3-29-22(27)26-13-11-25(12-14-26)20(18-8-10-21(28-2)24-16-18)9-7-17-5-4-6-19(23)15-17;1-2-7-4-3-5-8(9)6-7/h4-6,8,10,15-16,20H,3,11-14H2,1-2H3;1,3-6H |
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| InChIKey | PSPMLPOADQVCDA-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 54.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.49 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?
The IUPAC name of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate (CID 87882076) is 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?
The canonical SMILES for 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate is C#Cc1cccc(Cl)c1.CCOC(=O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccc(OC)nc2)CC1.
What is the InChIKey of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?
The InChIKey is PSPMLPOADQVCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3.C8H5Cl/c1-3-29-22(27)26-13-11-25(12-14-26)20(18-8-10-21(28-2)24-16-18)9-7-17-5-4-6-19(23)15-17;1-2-7-4-3-5-8(9)6-7/h4-6,8,10,15-16,20H,3,11-14H2,1-2H3;1,3-6H.
What are the key properties of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?
1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate has a molecular weight of 550.49 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 87882076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).