2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid

C17H15FO2 — CID 138975121

IUPAC2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid
SMILESCC/C=C(\c1ccc(F)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C17H15FO2/c1-2-5-14(12-8-10-13(18)11-9-12)15-6-3-4-7-16(15)17(19)20/h3-11H,2H2,1H3,(H,19,20)/b14-5+
InChIKeyXOXVQYLPULAZEB-LHHJGKSTSA-N
MW270.30 g/mol
LogP4.37
Rot. Bonds4

About 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid

2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid (PubChem CID 138975121) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid
PubChem CID138975121
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid
SMILESCC/C=C(\c1ccc(F)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C17H15FO2/c1-2-5-14(12-8-10-13(18)11-9-12)15-6-3-4-7-16(15)17(19)20/h3-11H,2H2,1H3,(H,19,20)/b14-5+
InChIKeyXOXVQYLPULAZEB-LHHJGKSTSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-pent-2-en-2-yl]benzoic acid
CID 168936583
phthalic acid;propanal
CID 160555514
1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 6538063
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
2-fluoro-5-pent-2-en-2-ylbenzoic acid
CID 123714934
(Z)-3-(4-fluorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 21116502
ethane;1-fluoro-4-[(E)-pent-2-en-2-yl]benzene
CID 142869478
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]benzoic acid
CID 122391746
2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid
CID 139991494
naphthalene;phthalic acid
CID 158069637
methanediol;phthalic acid
CID 70525231

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid?
The IUPAC name of 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid (CID 138975121) is 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid is CC/C=C(\c1ccc(F)cc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid?
The InChIKey is XOXVQYLPULAZEB-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H15FO2/c1-2-5-14(12-8-10-13(18)11-9-12)15-6-3-4-7-16(15)17(19)20/h3-11H,2H2,1H3,(H,19,20)/b14-5+.
What are the key properties of 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid?
2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid has a molecular weight of 270.30 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid is sourced from PubChem (CID 138975121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).