2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione

C21H22N2O4 — CID 70982185

IUPAC2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCCCCn1c(-c2ccccc2)cnc(C(O)=C2C(=O)CCCC2=O)c1=O
InChIInChI=1S/C21H22N2O4/c1-2-3-12-23-15(14-8-5-4-6-9-14)13-22-19(21(23)27)20(26)18-16(24)10-7-11-17(18)25/h4-6,8-9,13,26H,2-3,7,10-12H2,1H3
InChIKeyZUXJSEJMOIUBAG-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.30
Rot. Bonds5

About 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione

2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione (PubChem CID 70982185) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione
PubChem CID70982185
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCCCCn1c(-c2ccccc2)cnc(C(O)=C2C(=O)CCCC2=O)c1=O
InChIInChI=1S/C21H22N2O4/c1-2-3-12-23-15(14-8-5-4-6-9-14)13-22-19(21(23)27)20(26)18-16(24)10-7-11-17(18)25/h4-6,8-9,13,26H,2-3,7,10-12H2,1H3
InChIKeyZUXJSEJMOIUBAG-UHFFFAOYSA-N
XLogP3.30
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione (CID 70982185) is 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione is CCCCn1c(-c2ccccc2)cnc(C(O)=C2C(=O)CCCC2=O)c1=O.
What is the InChIKey of 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The InChIKey is ZUXJSEJMOIUBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-3-12-23-15(14-8-5-4-6-9-14)13-22-19(21(23)27)20(26)18-16(24)10-7-11-17(18)25/h4-6,8-9,13,26H,2-3,7,10-12H2,1H3.
What are the key properties of 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione has a molecular weight of 366.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 70982185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).