4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid

C15H11FO2 — CID 170326010

IUPAC4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C15H11FO2/c16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18/h1-10H,(H,17,18)/b5-4+
InChIKeyMKMDGHFDLCNOEQ-SNAWJCMRSA-N
MW242.25 g/mol
LogP3.69
Rot. Bonds3

About 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid

4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid (PubChem CID 170326010) has the molecular formula C15H11FO2 and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
PubChem CID170326010
Molecular FormulaC15H11FO2
Molecular Weight242.25 g/mol
Exact Mass242.07
IUPAC Name4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C15H11FO2/c16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18/h1-10H,(H,17,18)/b5-4+
InChIKeyMKMDGHFDLCNOEQ-SNAWJCMRSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.69
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-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid (CID 170326010) is 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid?
The InChIKey is MKMDGHFDLCNOEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H11FO2/c16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18/h1-10H,(H,17,18)/b5-4+.
What are the key properties of 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid?
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid has a molecular weight of 242.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 170326010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).