[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate

C22H14BrFO3 — CID 6123955

IUPAC[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
SMILESO=C(/C=C/c1ccccc1OC(=O)c1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrFO3/c23-17-12-9-15(10-13-17)20(25)14-11-16-5-1-4-8-21(16)27-22(26)18-6-2-3-7-19(18)24/h1-14H/b14-11+
InChIKeyWQFBBFYYTBQPNC-SDNWHVSQSA-N
MW425.25 g/mol
LogP5.70
Rot. Bonds5

About [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate

[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate (PubChem CID 6123955) has the molecular formula C22H14BrFO3 and a molecular weight of 425.25 g/mol. Its IUPAC name is [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
PubChem CID6123955
Molecular FormulaC22H14BrFO3
Molecular Weight425.25 g/mol
Exact Mass424.01
IUPAC Name[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
SMILESO=C(/C=C/c1ccccc1OC(=O)c1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrFO3/c23-17-12-9-15(10-13-17)20(25)14-11-16-5-1-4-8-21(16)27-22(26)18-6-2-3-7-19(18)24/h1-14H/b14-11+
InChIKeyWQFBBFYYTBQPNC-SDNWHVSQSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.25
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
(E)-1,3-bis(2-fluorophenyl)prop-2-en-1-one
CID 139410586
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate (CID 6123955) is [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate is O=C(/C=C/c1ccccc1OC(=O)c1ccccc1F)c1ccc(Br)cc1.
What is the InChIKey of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
The InChIKey is WQFBBFYYTBQPNC-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H14BrFO3/c23-17-12-9-15(10-13-17)20(25)14-11-16-5-1-4-8-21(16)27-22(26)18-6-2-3-7-19(18)24/h1-14H/b14-11+.
What are the key properties of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate has a molecular weight of 425.25 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 6123955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).