About 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 70944693) has the molecular formula C44H45Cl2N3O4
and a molecular weight of 750.77 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one.
Molecular Properties
| Compound Name | 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one |
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| PubChem CID | 70944693 |
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| Molecular Formula | C44H45Cl2N3O4 |
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| Molecular Weight | 750.77 g/mol |
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| Exact Mass | 749.28 |
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| IUPAC Name | 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one |
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| SMILES | CC(=CC(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1 |
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| InChI | InChI=1S/C44H45Cl2N3O4/c1-30(2)35-13-15-38(16-14-35)51-28-34-11-9-33(10-12-34)27-48-19-21-49(22-20-48)43(50)24-31(3)37-23-32(4)44(41(46)25-37)53-42-18-17-39(26-47-42)52-29-36-7-5-6-8-40(36)45/h5-18,23-26,30H,19-22,27-29H2,1-4H3 |
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| InChIKey | RFGWMWHOLXHLJT-UHFFFAOYSA-N |
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| XLogP | 10.52 |
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| TPSA | 64.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 750.77 |
| LogP ≤ 5 | 10.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one (CID 70944693) is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one is CC(=CC(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is RFGWMWHOLXHLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45Cl2N3O4/c1-30(2)35-13-15-38(16-14-35)51-28-34-11-9-33(10-12-34)27-48-19-21-49(22-20-48)43(50)24-31(3)37-23-32(4)44(41(46)25-37)53-42-18-17-39(26-47-42)52-29-36-7-5-6-8-40(36)45/h5-18,23-26,30H,19-22,27-29H2,1-4H3.
What are the key properties of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one?
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 750.77 g/mol, XLogP of 10.52, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 70944693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).