About 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid
2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid (PubChem CID 161360578) has the molecular formula C43H39BrClFN2O4
and a molecular weight of 782.15 g/mol. Its IUPAC name is 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid.
Molecular Properties
| Compound Name | 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid |
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| PubChem CID | 161360578 |
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| Molecular Formula | C43H39BrClFN2O4 |
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| Molecular Weight | 782.15 g/mol |
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| Exact Mass | 780.18 |
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| IUPAC Name | 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid |
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| SMILES | Cc1ccc(C(Br)C(=O)Cl)cc1.Cc1ccc(C(Nc2ccccc2F)C(=O)Cc2cccc3cnccc23)cc1.Cc1ccc(CC(=O)O)cc1 |
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| InChI | InChI=1S/C25H21FN2O.C9H8BrClO.C9H10O2/c1-17-9-11-18(12-10-17)25(28-23-8-3-2-7-22(23)26)24(29)15-19-5-4-6-20-16-27-14-13-21(19)20;1-6-2-4-7(5-3-6)8(10)9(11)12;1-7-2-4-8(5-3-7)6-9(10)11/h2-14,16,25,28H,15H2,1H3;2-5,8H,1H3;2-5H,6H2,1H3,(H,10,11) |
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| InChIKey | VPCQACVIRBXOGJ-UHFFFAOYSA-N |
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| XLogP | 10.47 |
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| TPSA | 96.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.15 |
| LogP ≤ 5 | 10.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid?
The IUPAC name of 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid (CID 161360578) is 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid?
The canonical SMILES for 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid is Cc1ccc(C(Br)C(=O)Cl)cc1.Cc1ccc(C(Nc2ccccc2F)C(=O)Cc2cccc3cnccc23)cc1.Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid?
The InChIKey is VPCQACVIRBXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O.C9H8BrClO.C9H10O2/c1-17-9-11-18(12-10-17)25(28-23-8-3-2-7-22(23)26)24(29)15-19-5-4-6-20-16-27-14-13-21(19)20;1-6-2-4-7(5-3-6)8(10)9(11)12;1-7-2-4-8(5-3-7)6-9(10)11/h2-14,16,25,28H,15H2,1H3;2-5,8H,1H3;2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid?
2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid has a molecular weight of 782.15 g/mol, XLogP of 10.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid is sourced from PubChem (CID 161360578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).