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

C27H25F3O2 — CID 89423613

IUPAC4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(/C=C\c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F3O2/c1-18(2)14-25(26(31)32)23-16-20(9-8-19-6-4-3-5-7-19)15-22(17-23)21-10-12-24(13-11-21)27(28,29)30/h3-13,15-18,25H,14H2,1-2H3,(H,31,32)/b9-8-
InChIKeyCCOGGZDXPUNQSD-HJWRWDBZSA-N
MW438.49 g/mol
LogP7.76
Rot. Bonds7

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

4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 89423613) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID89423613
Molecular FormulaC27H25F3O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(/C=C\c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F3O2/c1-18(2)14-25(26(31)32)23-16-20(9-8-19-6-4-3-5-7-19)15-22(17-23)21-10-12-24(13-11-21)27(28,29)30/h3-13,15-18,25H,14H2,1-2H3,(H,31,32)/b9-8-
InChIKeyCCOGGZDXPUNQSD-HJWRWDBZSA-N
XLogP7.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 57.76
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-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
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-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 89423613) is 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(/C=C\c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is CCOGGZDXPUNQSD-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H25F3O2/c1-18(2)14-25(26(31)32)23-16-20(9-8-19-6-4-3-5-7-19)15-22(17-23)21-10-12-24(13-11-21)27(28,29)30/h3-13,15-18,25H,14H2,1-2H3,(H,31,32)/b9-8-.
What are the key properties of 4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 438.49 g/mol, XLogP of 7.76, 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-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 89423613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).