About (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one
(E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 6080529) has the molecular formula C31H25F2NO2
and a molecular weight of 481.54 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one |
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| PubChem CID | 6080529 |
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| Molecular Formula | C31H25F2NO2 |
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| Molecular Weight | 481.54 g/mol |
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| Exact Mass | 481.19 |
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| IUPAC Name | (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one |
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| SMILES | CC1Cc2ccccc2N1C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C31H25F2NO2/c1-21-19-25-11-5-7-13-28(25)34(21)30(35)27(20-26-12-6-8-14-29(26)36-31(32)33)24-17-15-23(16-18-24)22-9-3-2-4-10-22/h2-18,20-21,31H,19H2,1H3/b27-20+ |
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| InChIKey | BXUHGAMBTTXAAH-NHFJDJAPSA-N |
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| XLogP | 7.47 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.54 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one (CID 6080529) is (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one is CC1Cc2ccccc2N1C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is BXUHGAMBTTXAAH-NHFJDJAPSA-N. The full InChI is InChI=1S/C31H25F2NO2/c1-21-19-25-11-5-7-13-28(25)34(21)30(35)27(20-26-12-6-8-14-29(26)36-31(32)33)24-17-15-23(16-18-24)22-9-3-2-4-10-22/h2-18,20-21,31H,19H2,1H3/b27-20+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 481.54 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6080529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).