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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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).