[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid

C15H11BF2O3 — CID 10379336

IUPAC[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(F)c(F)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C15H11BF2O3/c17-13-7-1-10(9-14(13)18)2-8-15(19)11-3-5-12(6-4-11)16(20)21/h1-9,20-21H/b8-2+
InChIKeyIYFRSFJWVFBTRB-KRXBUXKQSA-N
MW288.06 g/mol
LogP1.54
Rot. Bonds4

About [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid

[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid (PubChem CID 10379336) has the molecular formula C15H11BF2O3 and a molecular weight of 288.06 g/mol. Its IUPAC name is [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid
PubChem CID10379336
Molecular FormulaC15H11BF2O3
Molecular Weight288.06 g/mol
Exact Mass288.08
IUPAC Name[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(F)c(F)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C15H11BF2O3/c17-13-7-1-10(9-14(13)18)2-8-15(19)11-3-5-12(6-4-11)16(20)21/h1-9,20-21H/b8-2+
InChIKeyIYFRSFJWVFBTRB-KRXBUXKQSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.06
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814823
1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
CID 69053713
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid?
The IUPAC name of [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid (CID 10379336) is [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid?
The canonical SMILES for [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid is O=C(/C=C/c1ccc(F)c(F)c1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid?
The InChIKey is IYFRSFJWVFBTRB-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H11BF2O3/c17-13-7-1-10(9-14(13)18)2-8-15(19)11-3-5-12(6-4-11)16(20)21/h1-9,20-21H/b8-2+.
What are the key properties of [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid?
[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid has a molecular weight of 288.06 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid is sourced from PubChem (CID 10379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).