About 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 77275380) 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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 77275380 |
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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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | Cc1cc(C=CC(=O)N2CCN(Cc3ccc(COCc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1 |
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| InChI | InChI=1S/C44H45Cl2N3O4/c1-31(2)37-15-12-35(13-16-37)29-51-28-34-10-8-33(9-11-34)27-48-20-22-49(23-21-48)43(50)19-14-36-24-32(3)44(41(46)25-36)53-42-18-17-39(26-47-42)52-30-38-6-4-5-7-40(38)45/h4-19,24-26,31H,20-23,27-30H2,1-3H3 |
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| InChIKey | CTYVFVXEYCOSND-UHFFFAOYSA-N |
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| XLogP | 10.27 |
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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 | 14 |
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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 | 10.27 |
| 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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 77275380) is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(COCc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.
What is the InChIKey of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CTYVFVXEYCOSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45Cl2N3O4/c1-31(2)37-15-12-35(13-16-37)29-51-28-34-10-8-33(9-11-34)27-48-20-22-49(23-21-48)43(50)19-14-36-24-32(3)44(41(46)25-36)53-42-18-17-39(26-47-42)52-30-38-6-4-5-7-40(38)45/h4-19,24-26,31H,20-23,27-30H2,1-3H3.
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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 750.77 g/mol, XLogP of 10.27, 14 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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 77275380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).