2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid

C27H26F3NO2 — CID 89423606

IUPAC2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(/C=C\c2ccc(C(F)(F)F)cc2)cc(-c2ccc(N)cc2)c1
InChIInChI=1S/C27H26F3NO2/c1-17(2)13-25(26(32)33)22-15-19(14-21(16-22)20-7-11-24(31)12-8-20)4-3-18-5-9-23(10-6-18)27(28,29)30/h3-12,14-17,25H,13,31H2,1-2H3,(H,32,33)/b4-3-
InChIKeyULKAZANYGJOHRA-ARJAWSKDSA-N
MW453.50 g/mol
LogP7.34
Rot. Bonds7

About 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid

2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid (PubChem CID 89423606) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid
PubChem CID89423606
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(/C=C\c2ccc(C(F)(F)F)cc2)cc(-c2ccc(N)cc2)c1
InChIInChI=1S/C27H26F3NO2/c1-17(2)13-25(26(32)33)22-15-19(14-21(16-22)20-7-11-24(31)12-8-20)4-3-18-5-9-23(10-6-18)27(28,29)30/h3-12,14-17,25H,13,31H2,1-2H3,(H,32,33)/b4-3-
InChIKeyULKAZANYGJOHRA-ARJAWSKDSA-N
XLogP7.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-(3-amino-5-chlorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 89423604
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
2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
CID 18628812

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid (CID 89423606) is 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(/C=C\c2ccc(C(F)(F)F)cc2)cc(-c2ccc(N)cc2)c1.
What is the InChIKey of 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is ULKAZANYGJOHRA-ARJAWSKDSA-N. The full InChI is InChI=1S/C27H26F3NO2/c1-17(2)13-25(26(32)33)22-15-19(14-21(16-22)20-7-11-24(31)12-8-20)4-3-18-5-9-23(10-6-18)27(28,29)30/h3-12,14-17,25H,13,31H2,1-2H3,(H,32,33)/b4-3-.
What are the key properties of 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid?
2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 453.50 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)-5-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 89423606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).