[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid

C15H14BFO3 — CID 155715469

IUPAC[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid
SMILESCOc1ccc(/C=C/c2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C15H14BFO3/c1-20-15-6-4-11(5-7-15)2-3-12-8-13(16(18)19)10-14(17)9-12/h2-10,18-19H,1H3/b3-2+
InChIKeyBRZJDWJQUKNOBC-NSCUHMNNSA-N
MW272.08 g/mol
LogP1.68
Rot. Bonds4

About [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid

[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid (PubChem CID 155715469) has the molecular formula C15H14BFO3 and a molecular weight of 272.08 g/mol. Its IUPAC name is [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid
PubChem CID155715469
Molecular FormulaC15H14BFO3
Molecular Weight272.08 g/mol
Exact Mass272.10
IUPAC Name[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid
SMILESCOc1ccc(/C=C/c2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C15H14BFO3/c1-20-15-6-4-11(5-7-15)2-3-12-8-13(16(18)19)10-14(17)9-12/h2-10,18-19H,1H3/b3-2+
InChIKeyBRZJDWJQUKNOBC-NSCUHMNNSA-N
XLogP1.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 89327803
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid
CID 79707035
[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]boronic acid
CID 155715477
2-fluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methylphenol
CID 165087333
3-fluoro-2-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 175076410
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dimethylpyridine
CID 102336030
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
ethane;3-fluoro-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenol
CID 143083538

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid (CID 155715469) is [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid is COc1ccc(/C=C/c2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid?
The InChIKey is BRZJDWJQUKNOBC-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H14BFO3/c1-20-15-6-4-11(5-7-15)2-3-12-8-13(16(18)19)10-14(17)9-12/h2-10,18-19H,1H3/b3-2+.
What are the key properties of [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid?
[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid has a molecular weight of 272.08 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid is sourced from PubChem (CID 155715469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).