(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid

C16H11FO3 — CID 21437942

IUPAC(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C16H11FO3/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)9-10-16(19)20/h1-10H,(H,19,20)/b10-9+
InChIKeyCYPQRTFAWYCOQE-MDZDMXLPSA-N
MW270.26 g/mol
LogP3.32
Rot. Bonds4

About (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid

(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid (PubChem CID 21437942) has the molecular formula C16H11FO3 and a molecular weight of 270.26 g/mol. Its IUPAC name is (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid
PubChem CID21437942
Molecular FormulaC16H11FO3
Molecular Weight270.26 g/mol
Exact Mass270.07
IUPAC Name(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C16H11FO3/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)9-10-16(19)20/h1-10H,(H,19,20)/b10-9+
InChIKeyCYPQRTFAWYCOQE-MDZDMXLPSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 163631895
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(E)-3-[4-(2-fluorophenyl)phenyl]pent-2-enoic acid
CID 82544074
3-[2-fluoro-4-(2-fluorophenyl)phenyl]prop-2-enoic acid
CID 75177363
1,4-bis(2-fluorophenyl)benzene
CID 58121760
3-[4-(2-fluorophenyl)phenyl]prop-2-enamide
CID 165348625
4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 154033633
1-[4-(2-fluorophenyl)phenyl]-2-hydroxyiminopropan-1-one
CID 6710921
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-[4-(2-hydroxyphenyl)phenyl]-1-phenylprop-2-en-1-one
CID 174731066
4-(2-fluorophenyl)phthalic acid
CID 71119653

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid (CID 21437942) is (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid?
The InChIKey is CYPQRTFAWYCOQE-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H11FO3/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)9-10-16(19)20/h1-10H,(H,19,20)/b10-9+.
What are the key properties of (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid has a molecular weight of 270.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 21437942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).