About 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one
5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one (PubChem CID 146865863) has the molecular formula C42H46F3N3O4
and a molecular weight of 713.84 g/mol. Its IUPAC name is 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one.
Molecular Properties
| Compound Name | 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one |
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| PubChem CID | 146865863 |
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| Molecular Formula | C42H46F3N3O4 |
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| Molecular Weight | 713.84 g/mol |
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| Exact Mass | 713.34 |
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| IUPAC Name | 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one |
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| SMILES | COc1ccc(-c2c(-c3ccc(C)cc3)nc(-c3cc(C)cc(C(F)(F)F)c3)n2Cc2ccc(C(=O)CCCCOCCOCCCN)cc2)cc1 |
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| InChI | InChI=1S/C42H46F3N3O4/c1-29-8-12-33(13-9-29)39-40(34-16-18-37(50-3)19-17-34)48(41(47-39)35-25-30(2)26-36(27-35)42(43,44)45)28-31-10-14-32(15-11-31)38(49)7-4-5-21-51-23-24-52-22-6-20-46/h8-19,25-27H,4-7,20-24,28,46H2,1-3H3 |
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| InChIKey | SMAQEHIYYPVOSQ-UHFFFAOYSA-N |
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| XLogP | 9.31 |
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| TPSA | 88.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 713.84 |
| LogP ≤ 5 | 9.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one?
The IUPAC name of 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one (CID 146865863) is 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one.
What is the SMILES notation for 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one?
The canonical SMILES for 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one is COc1ccc(-c2c(-c3ccc(C)cc3)nc(-c3cc(C)cc(C(F)(F)F)c3)n2Cc2ccc(C(=O)CCCCOCCOCCCN)cc2)cc1.
What is the InChIKey of 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one?
The InChIKey is SMAQEHIYYPVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N3O4/c1-29-8-12-33(13-9-29)39-40(34-16-18-37(50-3)19-17-34)48(41(47-39)35-25-30(2)26-36(27-35)42(43,44)45)28-31-10-14-32(15-11-31)38(49)7-4-5-21-51-23-24-52-22-6-20-46/h8-19,25-27H,4-7,20-24,28,46H2,1-3H3.
What are the key properties of 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one?
5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one has a molecular weight of 713.84 g/mol, XLogP of 9.31, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminopropoxy)ethoxy]-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]pentan-1-one is sourced from PubChem (CID 146865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).