[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate

C22H15FO3 — CID 5087937

IUPAC[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
SMILESO=C(C=Cc1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C22H15FO3/c23-19-12-10-18(11-13-19)22(25)26-20-8-4-5-16(15-20)9-14-21(24)17-6-2-1-3-7-17/h1-15H
InChIKeyKAUHFZYIMOZOHD-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.94
Rot. Bonds5

About [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate

[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate (PubChem CID 5087937) has the molecular formula C22H15FO3 and a molecular weight of 346.36 g/mol. Its IUPAC name is [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
PubChem CID5087937
Molecular FormulaC22H15FO3
Molecular Weight346.36 g/mol
Exact Mass346.10
IUPAC Name[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
SMILESO=C(C=Cc1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C22H15FO3/c23-19-12-10-18(11-13-19)22(25)26-20-8-4-5-16(15-20)9-14-21(24)17-6-2-1-3-7-17/h1-15H
InChIKeyKAUHFZYIMOZOHD-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.94
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

[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
(E)-3-[3-(4-fluorophenyl)phenyl]-1-phenylprop-2-en-1-one
CID 137321349
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6124036
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate?
The IUPAC name of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate (CID 5087937) is [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate is O=C(C=Cc1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate?
The InChIKey is KAUHFZYIMOZOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO3/c23-19-12-10-18(11-13-19)22(25)26-20-8-4-5-16(15-20)9-14-21(24)17-6-2-1-3-7-17/h1-15H.
What are the key properties of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate?
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate has a molecular weight of 346.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 5087937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).