2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid

C27H25FO2 — CID 67336104

IUPAC2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H25FO2/c28-25-15-12-22(13-16-25)23-14-17-26(27(29)30)24(18-23)11-8-19-6-9-21(10-7-19)20-4-2-1-3-5-20/h6-18,20H,1-5H2,(H,29,30)/b11-8+
InChIKeyJEGGANJPRDMIBG-DHZHZOJOSA-N
MW400.49 g/mol
LogP7.41
Rot. Bonds5

About 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid

2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid (PubChem CID 67336104) has the molecular formula C27H25FO2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
PubChem CID67336104
Molecular FormulaC27H25FO2
Molecular Weight400.49 g/mol
Exact Mass400.18
IUPAC Name2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H25FO2/c28-25-15-12-22(13-16-25)23-14-17-26(27(29)30)24(18-23)11-8-19-6-9-21(10-7-19)20-4-2-1-3-5-20/h6-18,20H,1-5H2,(H,29,30)/b11-8+
InChIKeyJEGGANJPRDMIBG-DHZHZOJOSA-N
XLogP7.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 57.41
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 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
The IUPAC name of 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid (CID 67336104) is 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
The InChIKey is JEGGANJPRDMIBG-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H25FO2/c28-25-15-12-22(13-16-25)23-14-17-26(27(29)30)24(18-23)11-8-19-6-9-21(10-7-19)20-4-2-1-3-5-20/h6-18,20H,1-5H2,(H,29,30)/b11-8+.
What are the key properties of 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid has a molecular weight of 400.49 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 67336104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).