(2,3-diphenylquinoxalin-5-yl) benzoate

C27H18N2O2 — CID 634087

IUPAC(2,3-diphenylquinoxalin-5-yl) benzoate
SMILESO=C(Oc1cccc2nc(-c3ccccc3)c(-c3ccccc3)nc12)c1ccccc1
InChIInChI=1S/C27H18N2O2/c30-27(21-15-8-3-9-16-21)31-23-18-10-17-22-26(23)29-25(20-13-6-2-7-14-20)24(28-22)19-11-4-1-5-12-19/h1-18H
InChIKeyMYRCVYAGZOIXJN-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.18
Rot. Bonds4

About (2,3-diphenylquinoxalin-5-yl) benzoate

(2,3-diphenylquinoxalin-5-yl) benzoate (PubChem CID 634087) has the molecular formula C27H18N2O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2,3-diphenylquinoxalin-5-yl) benzoate.

Molecular Properties

Compound Name(2,3-diphenylquinoxalin-5-yl) benzoate
PubChem CID634087
Molecular FormulaC27H18N2O2
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Name(2,3-diphenylquinoxalin-5-yl) benzoate
SMILESO=C(Oc1cccc2nc(-c3ccccc3)c(-c3ccccc3)nc12)c1ccccc1
InChIInChI=1S/C27H18N2O2/c30-27(21-15-8-3-9-16-21)31-23-18-10-17-22-26(23)29-25(20-13-6-2-7-14-20)24(28-22)19-11-4-1-5-12-19/h1-18H
InChIKeyMYRCVYAGZOIXJN-UHFFFAOYSA-N
XLogP6.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.18
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 (2,3-diphenylquinoxalin-5-yl) benzoate?
The IUPAC name of (2,3-diphenylquinoxalin-5-yl) benzoate (CID 634087) is (2,3-diphenylquinoxalin-5-yl) benzoate.
What is the SMILES notation for (2,3-diphenylquinoxalin-5-yl) benzoate?
The canonical SMILES for (2,3-diphenylquinoxalin-5-yl) benzoate is O=C(Oc1cccc2nc(-c3ccccc3)c(-c3ccccc3)nc12)c1ccccc1.
What is the InChIKey of (2,3-diphenylquinoxalin-5-yl) benzoate?
The InChIKey is MYRCVYAGZOIXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2/c30-27(21-15-8-3-9-16-21)31-23-18-10-17-22-26(23)29-25(20-13-6-2-7-14-20)24(28-22)19-11-4-1-5-12-19/h1-18H.
What are the key properties of (2,3-diphenylquinoxalin-5-yl) benzoate?
(2,3-diphenylquinoxalin-5-yl) benzoate has a molecular weight of 402.45 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diphenylquinoxalin-5-yl) benzoate is sourced from PubChem (CID 634087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).