About ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate (PubChem CID 142815831) has the molecular formula C32H32F5NO4
and a molecular weight of 589.60 g/mol. Its IUPAC name is ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate.
Molecular Properties
| Compound Name | ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate |
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| PubChem CID | 142815831 |
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| Molecular Formula | C32H32F5NO4 |
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| Molecular Weight | 589.60 g/mol |
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| Exact Mass | 589.23 |
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| IUPAC Name | ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate |
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| SMILES | CC.CCOC(=O)c1cc(NC(C)=O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1 |
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| InChI | InChI=1S/C30H26F5NO4.C2H6/c1-3-39-29(38)20-11-19(12-23(13-20)36-17(2)37)24-5-4-6-25(24)26-14-21(30(33,34)35)8-10-28(26)40-16-18-7-9-22(31)15-27(18)32;1-2/h7-15H,3-6,16H2,1-2H3,(H,36,37);1-2H3 |
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| InChIKey | UEVKTKAELCVVIJ-UHFFFAOYSA-N |
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| XLogP | 8.82 |
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| TPSA | 64.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.60 |
| LogP ≤ 5 | 8.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The IUPAC name of ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate (CID 142815831) is ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate.
What is the SMILES notation for ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The canonical SMILES for ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate is CC.CCOC(=O)c1cc(NC(C)=O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3F)CCC2)c1.
What is the InChIKey of ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The InChIKey is UEVKTKAELCVVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO4.C2H6/c1-3-39-29(38)20-11-19(12-23(13-20)36-17(2)37)24-5-4-6-25(24)26-14-21(30(33,34)35)8-10-28(26)40-16-18-7-9-22(31)15-27(18)32;1-2/h7-15H,3-6,16H2,1-2H3,(H,36,37);1-2H3.
What are the key properties of ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate has a molecular weight of 589.60 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate is sourced from PubChem (CID 142815831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).