3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one

C16H15NO2 — CID 798815

IUPAC3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1cccc(O)c1
InChIInChI=1S/C16H15NO2/c1-12(17-14-8-5-9-15(18)11-14)10-16(19)13-6-3-2-4-7-13/h2-11,17-18H,1H3
InChIKeyVOCYURPELGFFFX-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.59
Rot. Bonds4

About 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one

3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one (PubChem CID 798815) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one
PubChem CID798815
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1cccc(O)c1
InChIInChI=1S/C16H15NO2/c1-12(17-14-8-5-9-15(18)11-14)10-16(19)13-6-3-2-4-7-13/h2-11,17-18H,1H3
InChIKeyVOCYURPELGFFFX-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one?
The IUPAC name of 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one (CID 798815) is 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one is CC(=CC(=O)c1ccccc1)Nc1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one?
The InChIKey is VOCYURPELGFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12(17-14-8-5-9-15(18)11-14)10-16(19)13-6-3-2-4-7-13/h2-11,17-18H,1H3.
What are the key properties of 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one?
3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one has a molecular weight of 253.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyanilino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 798815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).