[4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate

C44H30N4O4 — CID 59800506

IUPAC[4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccccc6)c(-c6ccccc6)nc5c4)cc3nc2-c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C44H30N4O4/c1-27(49)51-35-19-13-31(14-20-35)43-44(32-15-21-36(22-16-32)52-28(2)50)48-40-26-34(18-24-38(40)46-43)33-17-23-37-39(25-33)47-42(30-11-7-4-8-12-30)41(45-37)29-9-5-3-6-10-29/h3-26H,1-2H3
InChIKeyLZDYIWIUDGRRLQ-UHFFFAOYSA-N
MW678.75 g/mol
LogP9.76
Rot. Bonds7

About [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate

[4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate (PubChem CID 59800506) has the molecular formula C44H30N4O4 and a molecular weight of 678.75 g/mol. Its IUPAC name is [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate
PubChem CID59800506
Molecular FormulaC44H30N4O4
Molecular Weight678.75 g/mol
Exact Mass678.23
IUPAC Name[4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccccc6)c(-c6ccccc6)nc5c4)cc3nc2-c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C44H30N4O4/c1-27(49)51-35-19-13-31(14-20-35)43-44(32-15-21-36(22-16-32)52-28(2)50)48-40-26-34(18-24-38(40)46-43)33-17-23-37-39(25-33)47-42(30-11-7-4-8-12-30)41(45-37)29-9-5-3-6-10-29/h3-26H,1-2H3
InChIKeyLZDYIWIUDGRRLQ-UHFFFAOYSA-N
XLogP9.76
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate?
The IUPAC name of [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate (CID 59800506) is [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccccc6)c(-c6ccccc6)nc5c4)cc3nc2-c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate?
The InChIKey is LZDYIWIUDGRRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O4/c1-27(49)51-35-19-13-31(14-20-35)43-44(32-15-21-36(22-16-32)52-28(2)50)48-40-26-34(18-24-38(40)46-43)33-17-23-37-39(25-33)47-42(30-11-7-4-8-12-30)41(45-37)29-9-5-3-6-10-29/h3-26H,1-2H3.
What are the key properties of [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate?
[4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate has a molecular weight of 678.75 g/mol, XLogP of 9.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetyloxyphenyl)-6-(2,3-diphenylquinoxalin-6-yl)quinoxalin-2-yl]phenyl] acetate is sourced from PubChem (CID 59800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).