(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one

C15H15NO3 — CID 126349278

IUPAC(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1O
InChIInChI=1S/C15H15NO3/c1-10(16-12-5-3-4-6-13(12)17)9-14(18)15-8-7-11(2)19-15/h3-9,16-17H,1-2H3/b10-9+
InChIKeyDRGKHXZQEPAFID-MDZDMXLPSA-N
MW257.29 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one

(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one (PubChem CID 126349278) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
PubChem CID126349278
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1O
InChIInChI=1S/C15H15NO3/c1-10(16-12-5-3-4-6-13(12)17)9-14(18)15-8-7-11(2)19-15/h3-9,16-17H,1-2H3/b10-9+
InChIKeyDRGKHXZQEPAFID-MDZDMXLPSA-N
XLogP3.49
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one (CID 126349278) is (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1O.
What is the InChIKey of (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
The InChIKey is DRGKHXZQEPAFID-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(16-12-5-3-4-6-13(12)17)9-14(18)15-8-7-11(2)19-15/h3-9,16-17H,1-2H3/b10-9+.
What are the key properties of (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one has a molecular weight of 257.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one is sourced from PubChem (CID 126349278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).