argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid

C28H20ArF6O7 — CID 159498505

IUPACargon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
SMILESCCC(=O)c1cc(C(=O)Cc2ccc(Oc3c(C(F)(F)F)cc(C)cc3C(F)(F)F)cc2)c(C(=O)O)cc1C(=O)O.[Ar]
InChIInChI=1S/C28H20F6O7.Ar/c1-3-22(35)16-11-17(19(26(39)40)12-18(16)25(37)38)23(36)10-14-4-6-15(7-5-14)41-24-20(27(29,30)31)8-13(2)9-21(24)28(32,33)34;/h4-9,11-12H,3,10H2,1-2H3,(H,37,38)(H,39,40);
InChIKeyLZBWHXRLFXAGKZ-UHFFFAOYSA-N
MW622.40 g/mol
LogP7.24
Rot. Bonds9

About argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid

argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid (PubChem CID 159498505) has the molecular formula C28H20ArF6O7 and a molecular weight of 622.40 g/mol. Its IUPAC name is argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameargon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
PubChem CID159498505
Molecular FormulaC28H20ArF6O7
Molecular Weight622.40 g/mol
Exact Mass622.07
IUPAC Nameargon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
SMILESCCC(=O)c1cc(C(=O)Cc2ccc(Oc3c(C(F)(F)F)cc(C)cc3C(F)(F)F)cc2)c(C(=O)O)cc1C(=O)O.[Ar]
InChIInChI=1S/C28H20F6O7.Ar/c1-3-22(35)16-11-17(19(26(39)40)12-18(16)25(37)38)23(36)10-14-4-6-15(7-5-14)41-24-20(27(29,30)31)8-13(2)9-21(24)28(32,33)34;/h4-9,11-12H,3,10H2,1-2H3,(H,37,38)(H,39,40);
InChIKeyLZBWHXRLFXAGKZ-UHFFFAOYSA-N
XLogP7.24
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.40
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
CID 19782932
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
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
2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
CID 152525189
5-[2-[2-carboxy-5-(4-carboxy-3-propanoylphenoxy)phenyl]-2-oxoethyl]-2-(2,4-dimethylphenoxy)benzenesulfonate
CID 58340341
2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
CID 70908358
1-butoxyethyl 4-[4-(1-butoxyethoxycarbonyl)-3-[2-[4-(4-methylphenoxy)phenyl]acetyl]phenyl]-2-propanoylbenzoate
CID 58512836
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 159661681
2-(4-methylphenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707574

Frequently Asked Questions

What is the IUPAC name of argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid?
The IUPAC name of argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid (CID 159498505) is argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid is CCC(=O)c1cc(C(=O)Cc2ccc(Oc3c(C(F)(F)F)cc(C)cc3C(F)(F)F)cc2)c(C(=O)O)cc1C(=O)O.[Ar].
What is the InChIKey of argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid?
The InChIKey is LZBWHXRLFXAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O7.Ar/c1-3-22(35)16-11-17(19(26(39)40)12-18(16)25(37)38)23(36)10-14-4-6-15(7-5-14)41-24-20(27(29,30)31)8-13(2)9-21(24)28(32,33)34;/h4-9,11-12H,3,10H2,1-2H3,(H,37,38)(H,39,40);.
What are the key properties of argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid?
argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid has a molecular weight of 622.40 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 159498505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).