(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one

C21H15FINO — CID 166437831

IUPAC(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C(/Nc1ccccc1I)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H15FINO/c22-17-10-6-9-16(13-17)21(25)14-20(15-7-2-1-3-8-15)24-19-12-5-4-11-18(19)23/h1-14,24H/b20-14+
InChIKeyFNRRPDBKHBRORM-XSFVSMFZSA-N
MW443.26 g/mol
LogP5.77
Rot. Bonds5

About (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one

(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one (PubChem CID 166437831) has the molecular formula C21H15FINO and a molecular weight of 443.26 g/mol. Its IUPAC name is (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one
PubChem CID166437831
Molecular FormulaC21H15FINO
Molecular Weight443.26 g/mol
Exact Mass443.02
IUPAC Name(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C(/Nc1ccccc1I)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H15FINO/c22-17-10-6-9-16(13-17)21(25)14-20(15-7-2-1-3-8-15)24-19-12-5-4-11-18(19)23/h1-14,24H/b20-14+
InChIKeyFNRRPDBKHBRORM-XSFVSMFZSA-N
XLogP5.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one (CID 166437831) is (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one is O=C(/C=C(/Nc1ccccc1I)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one?
The InChIKey is FNRRPDBKHBRORM-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H15FINO/c22-17-10-6-9-16(13-17)21(25)14-20(15-7-2-1-3-8-15)24-19-12-5-4-11-18(19)23/h1-14,24H/b20-14+.
What are the key properties of (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one?
(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one has a molecular weight of 443.26 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 166437831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).