About 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate
1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate (PubChem CID 161499253) has the molecular formula C35H36BrFO4
and a molecular weight of 620.58 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate.
Molecular Properties
| Compound Name | 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate |
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| PubChem CID | 161499253 |
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| Molecular Formula | C35H36BrFO4 |
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| Molecular Weight | 620.58 g/mol |
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| Exact Mass | 619.18 |
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| IUPAC Name | 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate |
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| SMILES | Brc1ccc(-c2ccccc2)cc1.C/C=C/C(=O)OC.COC(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1.[2H]CF |
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| InChI | InChI=1S/C17H16O2.C12H9Br.C5H8O2.CH3F/c1-13(12-17(18)19-2)14-8-10-16(11-9-14)15-6-4-3-5-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-4-5(6)7-2;1-2/h3-12H,1-2H3;1-9H;3-4H,1-2H3;1H3/b13-12+;;4-3+;/i;;;1D |
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| InChIKey | WGPUTKCGFVLDOW-PAJRJAETSA-N |
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| XLogP | 9.37 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.58 |
| LogP ≤ 5 | 9.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate?
The IUPAC name of 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate (CID 161499253) is 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate.
What is the SMILES notation for 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate?
The canonical SMILES for 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate is Brc1ccc(-c2ccccc2)cc1.C/C=C/C(=O)OC.COC(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1.[2H]CF.
What is the InChIKey of 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate?
The InChIKey is WGPUTKCGFVLDOW-PAJRJAETSA-N. The full InChI is InChI=1S/C17H16O2.C12H9Br.C5H8O2.CH3F/c1-13(12-17(18)19-2)14-8-10-16(11-9-14)15-6-4-3-5-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-4-5(6)7-2;1-2/h3-12H,1-2H3;1-9H;3-4H,1-2H3;1H3/b13-12+;;4-3+;/i;;;1D.
What are the key properties of 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate?
1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate has a molecular weight of 620.58 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate is sourced from PubChem (CID 161499253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).