[4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid

C15H11BClFO3 — CID 11822874

IUPAC[4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C15H11BClFO3/c17-13-9-10(1-7-14(13)18)2-8-15(19)11-3-5-12(6-4-11)16(20)21/h1-9,20-21H/b8-2+
InChIKeySBTBYBLUNGBVPC-KRXBUXKQSA-N
MW304.51 g/mol
LogP2.06
Rot. Bonds4

About [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid

[4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid (PubChem CID 11822874) has the molecular formula C15H11BClFO3 and a molecular weight of 304.51 g/mol. Its IUPAC name is [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid
PubChem CID11822874
Molecular FormulaC15H11BClFO3
Molecular Weight304.51 g/mol
Exact Mass304.05
IUPAC Name[4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C15H11BClFO3/c17-13-9-10(1-7-14(13)18)2-8-15(19)11-3-5-12(6-4-11)16(20)21/h1-9,20-21H/b8-2+
InChIKeySBTBYBLUNGBVPC-KRXBUXKQSA-N
XLogP2.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.51
LogP ≤ 52.06
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

4-Chlorobenzophenone
CID 8653
4,4'-Dichlorobenzophenone
CID 7034
Methanone, (2-chlorophenyl)phenyl-
CID 78838
1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-
CID 18946
1,2-Ethanedione, 1,2-bis(2-chlorophenyl)-
CID 89076
4-Chlorochalcone
CID 5377022
(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one
CID 5377023
1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione
CID 89801
trans-2-Chlorochalcone
CID 5388549
1-(3-Chlorophenyl)ethanone
CID 14933
3'-Chlorochalcone
CID 639084
3'-Chloropropiophenone
CID 587128

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid?
The IUPAC name of [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid (CID 11822874) is [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid?
The canonical SMILES for [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid is O=C(/C=C/c1ccc(F)c(Cl)c1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid?
The InChIKey is SBTBYBLUNGBVPC-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H11BClFO3/c17-13-9-10(1-7-14(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-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid?
[4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid has a molecular weight of 304.51 g/mol, XLogP of 2.06, 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-chloro-4-fluorophenyl)prop-2-enoyl]phenyl]boronic acid is sourced from PubChem (CID 11822874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).