(4-quinoxalin-2-ylphenyl) 4-methylbenzoate

C22H16N2O2 — CID 1115480

IUPAC(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1
InChIInChI=1S/C22H16N2O2/c1-15-6-8-17(9-7-15)22(25)26-18-12-10-16(11-13-18)21-14-23-19-4-2-3-5-20(19)24-21/h2-14H,1H3
InChIKeyAQIQASJHHDUJFP-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.82
Rot. Bonds3

About (4-quinoxalin-2-ylphenyl) 4-methylbenzoate

(4-quinoxalin-2-ylphenyl) 4-methylbenzoate (PubChem CID 1115480) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
PubChem CID1115480
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1
InChIInChI=1S/C22H16N2O2/c1-15-6-8-17(9-7-15)22(25)26-18-12-10-16(11-13-18)21-14-23-19-4-2-3-5-20(19)24-21/h2-14H,1H3
InChIKeyAQIQASJHHDUJFP-UHFFFAOYSA-N
XLogP4.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
CID 2831660
[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
CID 170244609
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 23542854
2-[4-(4-quinoxalin-2-ylphenoxy)phenyl]quinoxaline
CID 2246096
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(4-acetylphenyl) 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1128701
(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
CID 787369
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
ethyl 2-(4-methylphenyl)quinoxaline-6-carboxylate
CID 175538196

Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) 4-methylbenzoate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 4-methylbenzoate (CID 1115480) is (4-quinoxalin-2-ylphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) 4-methylbenzoate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 4-methylbenzoate?
The InChIKey is AQIQASJHHDUJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-15-6-8-17(9-7-15)22(25)26-18-12-10-16(11-13-18)21-14-23-19-4-2-3-5-20(19)24-21/h2-14H,1H3.
What are the key properties of (4-quinoxalin-2-ylphenyl) 4-methylbenzoate?
(4-quinoxalin-2-ylphenyl) 4-methylbenzoate has a molecular weight of 340.38 g/mol, XLogP of 4.82, 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) 4-methylbenzoate is sourced from PubChem (CID 1115480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).