5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid

C37H32F6O4 — CID 165077120

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C37H32F6O4/c1-5-31(44)29-19-18-28(21-30(29)33(46)47)35(36(38,39)40,37(41,42)43)27-16-10-24(11-17-27)32(45)20-23-8-14-26(15-9-23)34(3,4)25-12-6-22(2)7-13-25/h6-19,21H,5,20H2,1-4H3,(H,46,47)
InChIKeyCYOIXJWRXFGJHR-UHFFFAOYSA-N
MW654.65 g/mol
LogP9.45
Rot. Bonds10

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid (PubChem CID 165077120) has the molecular formula C37H32F6O4 and a molecular weight of 654.65 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid
PubChem CID165077120
Molecular FormulaC37H32F6O4
Molecular Weight654.65 g/mol
Exact Mass654.22
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C37H32F6O4/c1-5-31(44)29-19-18-28(21-30(29)33(46)47)35(36(38,39)40,37(41,42)43)27-16-10-24(11-17-27)32(45)20-23-8-14-26(15-9-23)34(3,4)25-12-6-22(2)7-13-25/h6-19,21H,5,20H2,1-4H3,(H,46,47)
InChIKeyCYOIXJWRXFGJHR-UHFFFAOYSA-N
XLogP9.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 165106658
4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 164977312
2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid
CID 161341723
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 159488601
bis(3-methylphenyl)methanone;bis(4-methylphenyl)methanone;1-[difluoro-(3-methylphenyl)methyl]-3-methylbenzene;1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1-methyl-3-[2-(3-methylphenyl)propan-2-yl]benzene;1-methyl-3-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;(3-methylphenyl)-(4-methylphenyl)methanone
CID 160711878
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
CID 70007981
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
CID 160791972
argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
CID 159498505
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
CID 70908358

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid (CID 165077120) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid is CCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?
The InChIKey is CYOIXJWRXFGJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F6O4/c1-5-31(44)29-19-18-28(21-30(29)33(46)47)35(36(38,39)40,37(41,42)43)27-16-10-24(11-17-27)32(45)20-23-8-14-26(15-9-23)34(3,4)25-12-6-22(2)7-13-25/h6-19,21H,5,20H2,1-4H3,(H,46,47).
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?
5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid has a molecular weight of 654.65 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid is sourced from PubChem (CID 165077120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).