(E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one

C17H18N2O2 — CID 6474712

IUPAC(E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCCCc1cnc(C(=O)/C=C/c2ccccc2O)cn1
InChIInChI=1S/C17H18N2O2/c1-2-3-7-14-11-19-15(12-18-14)17(21)10-9-13-6-4-5-8-16(13)20/h4-6,8-12,20H,2-3,7H2,1H3/b10-9+
InChIKeyIXODMMTUVWZWER-MDZDMXLPSA-N
MW282.34 g/mol
LogP3.42
Rot. Bonds6

About (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one

(E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6474712) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID6474712
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCCCc1cnc(C(=O)/C=C/c2ccccc2O)cn1
InChIInChI=1S/C17H18N2O2/c1-2-3-7-14-11-19-15(12-18-14)17(21)10-9-13-6-4-5-8-16(13)20/h4-6,8-12,20H,2-3,7H2,1H3/b10-9+
InChIKeyIXODMMTUVWZWER-MDZDMXLPSA-N
XLogP3.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one (CID 6474712) is (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one is CCCCc1cnc(C(=O)/C=C/c2ccccc2O)cn1.
What is the InChIKey of (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is IXODMMTUVWZWER-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-3-7-14-11-19-15(12-18-14)17(21)10-9-13-6-4-5-8-16(13)20/h4-6,8-12,20H,2-3,7H2,1H3/b10-9+.
What are the key properties of (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-butylpyrazin-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6474712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).