About (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one
(4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one (PubChem CID 86668604) has the molecular formula C27H21F6N3O3
and a molecular weight of 549.47 g/mol. Its IUPAC name is (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one.
Molecular Properties
| Compound Name | (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one |
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| PubChem CID | 86668604 |
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| Molecular Formula | C27H21F6N3O3 |
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| Molecular Weight | 549.47 g/mol |
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| Exact Mass | 549.15 |
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| IUPAC Name | (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one |
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| SMILES | [H]/N=C1C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)c(OC)c2)/NC(=O)N/1Cc1ccccc1 |
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| InChI | InChI=1S/C27H21F6N3O3/c1-38-23-12-17(11-21-24(34)36(25(37)35-21)14-16-5-3-2-4-6-16)7-10-22(23)39-15-18-8-9-19(26(28,29)30)13-20(18)27(31,32)33/h2-13,34H,14-15H2,1H3,(H,35,37)/b21-11-,34-24- |
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| InChIKey | OFLCGJFYYMUFJO-VCQVROLKSA-N |
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| XLogP | 6.86 |
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| TPSA | 74.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.47 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one?
The IUPAC name of (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one (CID 86668604) is (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one.
What is the SMILES notation for (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one?
The canonical SMILES for (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)c(OC)c2)/NC(=O)N/1Cc1ccccc1.
What is the InChIKey of (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one?
The InChIKey is OFLCGJFYYMUFJO-VCQVROLKSA-N. The full InChI is InChI=1S/C27H21F6N3O3/c1-38-23-12-17(11-21-24(34)36(25(37)35-21)14-16-5-3-2-4-6-16)7-10-22(23)39-15-18-8-9-19(26(28,29)30)13-20(18)27(31,32)33/h2-13,34H,14-15H2,1H3,(H,35,37)/b21-11-,34-24-.
What are the key properties of (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one?
(4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one has a molecular weight of 549.47 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-benzyl-4-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-5-iminoimidazolidin-2-one is sourced from PubChem (CID 86668604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).