1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone
C56H58O8 — CID 161237326
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone
SMILESCC(=O)c1ccc(C)cc1.CC(=O)c1cccc(C)c1.CC(=O)c1cccc2ccccc12.CC(=O)c1ccccc1.COc1ccc(C(C)=O)cc1.COc1cccc(C(C)=O)c1
InChIInChI=1S/C12H10O.2C9H10O2.2C9H10O.C8H8O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-7(10)8-3-5-9(11-2)6-4-8;1-7(10)8-4-3-5-9(6-8)11-2;1-7-3-5-9(6-4-7)8(2)10;1-7-4-3-5-9(6-7)8(2)10;1-7(9)8-5-3-2-4-6-8/h2-8H,1H3;2*3-6H,1-2H3;2*3-6H,1-2H3;2-6H,1H3
InChIKeyUZNXJOGRHRGDBO-UHFFFAOYSA-N
MW859.07 g/mol
LogP13.12
Rot. Bonds8
About 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone
1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone (PubChem CID 161237326) has the molecular formula C56H58O8 and a molecular weight of 859.07 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone.
Molecular Properties
| Compound Name | 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone |
|---|---|
| PubChem CID | 161237326 |
| Molecular Formula | C56H58O8 |
| Molecular Weight | 859.07 g/mol |
| Exact Mass | 858.41 |
| IUPAC Name | 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone |
| SMILES | CC(=O)c1ccc(C)cc1.CC(=O)c1cccc(C)c1.CC(=O)c1cccc2ccccc12.CC(=O)c1ccccc1.COc1ccc(C(C)=O)cc1.COc1cccc(C(C)=O)c1 |
| InChI | InChI=1S/C12H10O.2C9H10O2.2C9H10O.C8H8O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-7(10)8-3-5-9(11-2)6-4-8;1-7(10)8-4-3-5-9(6-8)11-2;1-7-3-5-9(6-4-7)8(2)10;1-7-4-3-5-9(6-7)8(2)10;1-7(9)8-5-3-2-4-6-8/h2-8H,1H3;2*3-6H,1-2H3;2*3-6H,1-2H3;2-6H,1H3 |
| InChIKey | UZNXJOGRHRGDBO-UHFFFAOYSA-N |
| XLogP | 13.12 |
| TPSA | 120.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 859.07 |
| LogP ≤ 5 | 13.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone?
The IUPAC name of 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone (CID 161237326) is 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone?
The canonical SMILES for 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone is CC(=O)c1ccc(C)cc1.CC(=O)c1cccc(C)c1.CC(=O)c1cccc2ccccc12.CC(=O)c1ccccc1.COc1ccc(C(C)=O)cc1.COc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone?
The InChIKey is UZNXJOGRHRGDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.2C9H10O2.2C9H10O.C8H8O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-7(10)8-3-5-9(11-2)6-4-8;1-7(10)8-4-3-5-9(6-8)11-2;1-7-3-5-9(6-4-7)8(2)10;1-7-4-3-5-9(6-7)8(2)10;1-7(9)8-5-3-2-4-6-8/h2-8H,1H3;2*3-6H,1-2H3;2*3-6H,1-2H3;2-6H,1H3.
What are the key properties of 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone?
1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone has a molecular weight of 859.07 g/mol, XLogP of 13.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)ethanone;1-(4-methoxyphenyl)ethanone;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-naphthalen-1-ylethanone;1-phenylethanone is sourced from PubChem (CID 161237326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161237326 — identifiers, structure, computed properties (public domain)
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