(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate

C21H20N2O2 — CID 787369

IUPAC(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C21H20N2O2/c24-21(16-6-2-1-3-7-16)25-17-12-10-15(11-13-17)20-14-22-18-8-4-5-9-19(18)23-20/h4-5,8-14,16H,1-3,6-7H2
InChIKeyYMIKMUHBEIAREC-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.78
Rot. Bonds3

About (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate

(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate (PubChem CID 787369) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
PubChem CID787369
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C21H20N2O2/c24-21(16-6-2-1-3-7-16)25-17-12-10-15(11-13-17)20-14-22-18-8-4-5-9-19(18)23-20/h4-5,8-14,16H,1-3,6-7H2
InChIKeyYMIKMUHBEIAREC-UHFFFAOYSA-N
XLogP4.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate (CID 787369) is (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate is O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)C1CCCCC1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate?
The InChIKey is YMIKMUHBEIAREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-21(16-6-2-1-3-7-16)25-17-12-10-15(11-13-17)20-14-22-18-8-4-5-9-19(18)23-20/h4-5,8-14,16H,1-3,6-7H2.
What are the key properties of (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate?
(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 787369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).