About [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane (PubChem CID 123693959) has the molecular formula C34H32F4O6
and a molecular weight of 612.62 g/mol. Its IUPAC name is [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane.
Molecular Properties
| Compound Name | [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane |
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| PubChem CID | 123693959 |
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| Molecular Formula | C34H32F4O6 |
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| Molecular Weight | 612.62 g/mol |
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| Exact Mass | 612.21 |
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| IUPAC Name | [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane |
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| SMILES | C=CC(=O)Oc1ccc(C(F)(F)Oc2cccc3c(OC(F)(F)c4ccc(OC(=O)C=C)cc4)cccc23)cc1.CC.CC |
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| InChI | InChI=1S/C30H20F4O6.2C2H6/c1-3-27(35)37-21-15-11-19(12-16-21)29(31,32)39-25-9-5-8-24-23(25)7-6-10-26(24)40-30(33,34)20-13-17-22(18-14-20)38-28(36)4-2;2*1-2/h3-18H,1-2H2;2*1-2H3 |
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| InChIKey | CFYDYPWUEQBQSL-UHFFFAOYSA-N |
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| XLogP | 9.33 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.62 |
| LogP ≤ 5 | 9.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
The IUPAC name of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane (CID 123693959) is [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane.
What is the SMILES notation for [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
The canonical SMILES for [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane is C=CC(=O)Oc1ccc(C(F)(F)Oc2cccc3c(OC(F)(F)c4ccc(OC(=O)C=C)cc4)cccc23)cc1.CC.CC.
What is the InChIKey of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
The InChIKey is CFYDYPWUEQBQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4O6.2C2H6/c1-3-27(35)37-21-15-11-19(12-16-21)29(31,32)39-25-9-5-8-24-23(25)7-6-10-26(24)40-30(33,34)20-13-17-22(18-14-20)38-28(36)4-2;2*1-2/h3-18H,1-2H2;2*1-2H3.
What are the key properties of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane has a molecular weight of 612.62 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane is sourced from PubChem (CID 123693959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).