1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione
C109H110FNO12 — CID 159947506
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc(C)c(C)c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccccc2)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccc2)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccc2F)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccn2)cc1C.Cc1cccc(C(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/2C19H20O2.C18H17FO2.2C18H18O2.C17H17NO2/c1-13-4-7-16(8-5-13)18(20)10-11-19(21)17-9-6-14(2)15(3)12-17;1-13-5-4-6-16(11-13)18(20)9-10-19(21)17-8-7-14(2)15(3)12-17;1-12-7-8-14(11-13(12)2)17(20)9-10-18(21)15-5-3-4-6-16(15)19;2*1-13-8-9-16(12-14(13)2)18(20)11-10-17(19)15-6-4-3-5-7-15;1-12-6-7-14(11-13(12)2)16(19)8-9-17(20)15-5-3-4-10-18-15/h4-9,12H,10-11H2,1-3H3;4-8,11-12H,9-10H2,1-3H3;3-8,11H,9-10H2,1-2H3;2*3-9,12H,10-11H2,1-2H3;3-7,10-11H,8-9H2,1-2H3
InChIKeyOBRGCDMZMBRSPZ-UHFFFAOYSA-N
MW1645.07 g/mol
LogP25.05
Rot. Bonds30
About 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione
1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 159947506) has the molecular formula C109H110FNO12 and a molecular weight of 1645.07 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione.
Molecular Properties
| Compound Name | 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione |
|---|---|
| PubChem CID | 159947506 |
| Molecular Formula | C109H110FNO12 |
| Molecular Weight | 1645.07 g/mol |
| Exact Mass | 1643.80 |
| IUPAC Name | 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione |
| SMILES | Cc1ccc(C(=O)CCC(=O)c2ccc(C)c(C)c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccccc2)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccc2)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccc2F)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccn2)cc1C.Cc1cccc(C(=O)CCC(=O)c2ccc(C)c(C)c2)c1 |
| InChI | InChI=1S/2C19H20O2.C18H17FO2.2C18H18O2.C17H17NO2/c1-13-4-7-16(8-5-13)18(20)10-11-19(21)17-9-6-14(2)15(3)12-17;1-13-5-4-6-16(11-13)18(20)9-10-19(21)17-8-7-14(2)15(3)12-17;1-12-7-8-14(11-13(12)2)17(20)9-10-18(21)15-5-3-4-6-16(15)19;2*1-13-8-9-16(12-14(13)2)18(20)11-10-17(19)15-6-4-3-5-7-15;1-12-6-7-14(11-13(12)2)16(19)8-9-17(20)15-5-3-4-10-18-15/h4-9,12H,10-11H2,1-3H3;4-8,11-12H,9-10H2,1-3H3;3-8,11H,9-10H2,1-2H3;2*3-9,12H,10-11H2,1-2H3;3-7,10-11H,8-9H2,1-2H3 |
| InChIKey | OBRGCDMZMBRSPZ-UHFFFAOYSA-N |
| XLogP | 25.05 |
| TPSA | 217.73 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1645.07 |
| LogP ≤ 5 | 25.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione (CID 159947506) is 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc(C)c(C)c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccccc2)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccc2)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccc2F)cc1C.Cc1ccc(C(=O)CCC(=O)c2ccccn2)cc1C.Cc1cccc(C(=O)CCC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione?
The InChIKey is OBRGCDMZMBRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20O2.C18H17FO2.2C18H18O2.C17H17NO2/c1-13-4-7-16(8-5-13)18(20)10-11-19(21)17-9-6-14(2)15(3)12-17;1-13-5-4-6-16(11-13)18(20)9-10-19(21)17-8-7-14(2)15(3)12-17;1-12-7-8-14(11-13(12)2)17(20)9-10-18(21)15-5-3-4-6-16(15)19;2*1-13-8-9-16(12-14(13)2)18(20)11-10-17(19)15-6-4-3-5-7-15;1-12-6-7-14(11-13(12)2)16(19)8-9-17(20)15-5-3-4-10-18-15/h4-9,12H,10-11H2,1-3H3;4-8,11-12H,9-10H2,1-3H3;3-8,11H,9-10H2,1-2H3;2*3-9,12H,10-11H2,1-2H3;3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione?
1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 1645.07 g/mol, XLogP of 25.05, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butane-1,4-dione;1-(3,4-dimethylphenyl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(3,4-dimethylphenyl)-4-phenylbutane-1,4-dione);1-(3,4-dimethylphenyl)-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 159947506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159947506 — identifiers, structure, computed properties (public domain)
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