(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one

C17H16BrNO2 — CID 2267232

IUPAC(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one
SMILESC/C=C(\CC(=O)c1ccc(Br)cc1)Nc1ccc(O)cc1
InChIInChI=1S/C17H16BrNO2/c1-2-14(19-15-7-9-16(20)10-8-15)11-17(21)12-3-5-13(18)6-4-12/h2-10,19-20H,11H2,1H3/b14-2+
InChIKeyZEFWYSQHYLBETM-JLZUIIAYSA-N
MW346.22 g/mol
LogP4.74
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one

(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one (PubChem CID 2267232) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one
PubChem CID2267232
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one
SMILESC/C=C(\CC(=O)c1ccc(Br)cc1)Nc1ccc(O)cc1
InChIInChI=1S/C17H16BrNO2/c1-2-14(19-15-7-9-16(20)10-8-15)11-17(21)12-3-5-13(18)6-4-12/h2-10,19-20H,11H2,1H3/b14-2+
InChIKeyZEFWYSQHYLBETM-JLZUIIAYSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one (CID 2267232) is (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one is C/C=C(\CC(=O)c1ccc(Br)cc1)Nc1ccc(O)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one?
The InChIKey is ZEFWYSQHYLBETM-JLZUIIAYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-2-14(19-15-7-9-16(20)10-8-15)11-17(21)12-3-5-13(18)6-4-12/h2-10,19-20H,11H2,1H3/b14-2+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one?
(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one has a molecular weight of 346.22 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one is sourced from PubChem (CID 2267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).