2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid

C36H35F3O6 — CID 162224344

IUPAC2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid
SMILESCC.CC(=O)c1ccccc1C(=O)O.CCc1ccc(-c2ccc(CC(=O)c3ccccc3C(=O)O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C25H21F3O3.C9H8O3.C2H6/c1-3-16-8-10-18(15(2)12-16)19-11-9-17(13-22(19)25(26,27)28)14-23(29)20-6-4-5-7-21(20)24(30)31;1-6(10)7-4-2-3-5-8(7)9(11)12;1-2/h4-13H,3,14H2,1-2H3,(H,30,31);2-5H,1H3,(H,11,12);1-2H3
InChIKeyZUNXWBMIQHMEJC-UHFFFAOYSA-N
MW620.66 g/mol
LogP8.98
Rot. Bonds8

About 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid

2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid (PubChem CID 162224344) has the molecular formula C36H35F3O6 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid.

Molecular Properties

Compound Name2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid
PubChem CID162224344
Molecular FormulaC36H35F3O6
Molecular Weight620.66 g/mol
Exact Mass620.24
IUPAC Name2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid
SMILESCC.CC(=O)c1ccccc1C(=O)O.CCc1ccc(-c2ccc(CC(=O)c3ccccc3C(=O)O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C25H21F3O3.C9H8O3.C2H6/c1-3-16-8-10-18(15(2)12-16)19-11-9-17(13-22(19)25(26,27)28)14-23(29)20-6-4-5-7-21(20)24(30)31;1-6(10)7-4-2-3-5-8(7)9(11)12;1-2/h4-13H,3,14H2,1-2H3,(H,30,31);2-5H,1H3,(H,11,12);1-2H3
InChIKeyZUNXWBMIQHMEJC-UHFFFAOYSA-N
XLogP8.98
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
CID 157251929
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
1-[4-ethyl-2-(2-methylphenyl)phenyl]ethanone
CID 20665286
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 160569530
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 158320341
3-acetyl-4-(2-fluorophenyl)benzoic acid;carbon dioxide;[4-(2-fluorophenyl)-3-methylphenyl]methanol
CID 159245144
2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498

Frequently Asked Questions

What is the IUPAC name of 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid?
The IUPAC name of 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid (CID 162224344) is 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid.
What is the SMILES notation for 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid?
The canonical SMILES for 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid is CC.CC(=O)c1ccccc1C(=O)O.CCc1ccc(-c2ccc(CC(=O)c3ccccc3C(=O)O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid?
The InChIKey is ZUNXWBMIQHMEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O3.C9H8O3.C2H6/c1-3-16-8-10-18(15(2)12-16)19-11-9-17(13-22(19)25(26,27)28)14-23(29)20-6-4-5-7-21(20)24(30)31;1-6(10)7-4-2-3-5-8(7)9(11)12;1-2/h4-13H,3,14H2,1-2H3,(H,30,31);2-5H,1H3,(H,11,12);1-2H3.
What are the key properties of 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid?
2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid has a molecular weight of 620.66 g/mol, XLogP of 8.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid is sourced from PubChem (CID 162224344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).