4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid

C28H24F6O2 — CID 74440806

IUPAC4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C=Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H24F6O2/c1-17(2)13-25(26(35)36)22-15-19(4-3-18-5-9-23(10-6-18)27(29,30)31)14-21(16-22)20-7-11-24(12-8-20)28(32,33)34/h3-12,14-17,25H,13H2,1-2H3,(H,35,36)
InChIKeyTXWOUBLTEYABGN-UHFFFAOYSA-N
MW506.49 g/mol
LogP8.78
Rot. Bonds7

About 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid

4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid (PubChem CID 74440806) has the molecular formula C28H24F6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
PubChem CID74440806
Molecular FormulaC28H24F6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C=Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H24F6O2/c1-17(2)13-25(26(35)36)22-15-19(4-3-18-5-9-23(10-6-18)27(29,30)31)14-21(16-22)20-7-11-24(12-8-20)28(32,33)34/h3-12,14-17,25H,13H2,1-2H3,(H,35,36)
InChIKeyTXWOUBLTEYABGN-UHFFFAOYSA-N
XLogP8.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid
CID 89423606
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one
CID 90899691
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268358

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid (CID 74440806) is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(C=Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid?
The InChIKey is TXWOUBLTEYABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6O2/c1-17(2)13-25(26(35)36)22-15-19(4-3-18-5-9-23(10-6-18)27(29,30)31)14-21(16-22)20-7-11-24(12-8-20)28(32,33)34/h3-12,14-17,25H,13H2,1-2H3,(H,35,36).
What are the key properties of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid has a molecular weight of 506.49 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid is sourced from PubChem (CID 74440806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).