5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid

C37H35F3O5 — CID 164979341

IUPAC5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(Oc2ccc(C(=O)Cc3c(C)cc(C(c4cc(C)c(C)c(C)c4)C(F)(F)F)cc3C)cc2)cc1C(=O)O
InChIInChI=1S/C37H35F3O5/c1-7-33(41)30-13-12-29(18-32(30)36(43)44)45-28-10-8-25(9-11-28)34(42)19-31-22(4)16-27(17-23(31)5)35(37(38,39)40)26-14-20(2)24(6)21(3)15-26/h8-18,35H,7,19H2,1-6H3,(H,43,44)
InChIKeyFOOBHNYVHGZRBN-UHFFFAOYSA-N
MW616.68 g/mol
LogP9.43
Rot. Bonds10

About 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid

5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid (PubChem CID 164979341) has the molecular formula C37H35F3O5 and a molecular weight of 616.68 g/mol. Its IUPAC name is 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid.

Molecular Properties

Compound Name5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
PubChem CID164979341
Molecular FormulaC37H35F3O5
Molecular Weight616.68 g/mol
Exact Mass616.24
IUPAC Name5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(Oc2ccc(C(=O)Cc3c(C)cc(C(c4cc(C)c(C)c(C)c4)C(F)(F)F)cc3C)cc2)cc1C(=O)O
InChIInChI=1S/C37H35F3O5/c1-7-33(41)30-13-12-29(18-32(30)36(43)44)45-28-10-8-25(9-11-28)34(42)19-31-22(4)16-27(17-23(31)5)35(37(38,39)40)26-14-20(2)24(6)21(3)15-26/h8-18,35H,7,19H2,1-6H3,(H,43,44)
InChIKeyFOOBHNYVHGZRBN-UHFFFAOYSA-N
XLogP9.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
CID 175284259
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
argon;4-[2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenoxy]phenyl]acetyl]-6-propanoylbenzene-1,3-dicarboxylic acid
CID 159498505
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
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
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
CID 164966746
1-[4-(2,3-dimethylphenoxy)phenyl]propan-1-one
CID 114065883
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
The IUPAC name of 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid (CID 164979341) is 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid.
What is the SMILES notation for 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
The canonical SMILES for 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid is CCC(=O)c1ccc(Oc2ccc(C(=O)Cc3c(C)cc(C(c4cc(C)c(C)c(C)c4)C(F)(F)F)cc3C)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
The InChIKey is FOOBHNYVHGZRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3O5/c1-7-33(41)30-13-12-29(18-32(30)36(43)44)45-28-10-8-25(9-11-28)34(42)19-31-22(4)16-27(17-23(31)5)35(37(38,39)40)26-14-20(2)24(6)21(3)15-26/h8-18,35H,7,19H2,1-6H3,(H,43,44).
What are the key properties of 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid?
5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid has a molecular weight of 616.68 g/mol, XLogP of 9.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid is sourced from PubChem (CID 164979341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).