(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one

C22H15ClFNO2 — CID 6106521

IUPAC(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C\Nc1cc(Cl)ccc1C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H15ClFNO2/c23-17-8-11-19(22(27)16-4-2-1-3-5-16)20(14-17)25-13-12-21(26)15-6-9-18(24)10-7-15/h1-14,25H/b13-12-
InChIKeyFKHKFLQEMKGABO-SEYXRHQNSA-N
MW379.82 g/mol
LogP5.52
Rot. Bonds6

About (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one

(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 6106521) has the molecular formula C22H15ClFNO2 and a molecular weight of 379.82 g/mol. Its IUPAC name is (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID6106521
Molecular FormulaC22H15ClFNO2
Molecular Weight379.82 g/mol
Exact Mass379.08
IUPAC Name(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C\Nc1cc(Cl)ccc1C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H15ClFNO2/c23-17-8-11-19(22(27)16-4-2-1-3-5-16)20(14-17)25-13-12-21(26)15-6-9-18(24)10-7-15/h1-14,25H/b13-12-
InChIKeyFKHKFLQEMKGABO-SEYXRHQNSA-N
XLogP5.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 6106521) is (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C\Nc1cc(Cl)ccc1C(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FKHKFLQEMKGABO-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H15ClFNO2/c23-17-8-11-19(22(27)16-4-2-1-3-5-16)20(14-17)25-13-12-21(26)15-6-9-18(24)10-7-15/h1-14,25H/b13-12-.
What are the key properties of (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 379.82 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6106521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).