[2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate

C44H30N4O4 — CID 59800497

IUPAC[2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5OC(C)=O)nc4c3)ccc2nc1-c1ccccc1
InChIInChI=1S/C44H30N4O4/c1-27(49)51-39-19-11-9-17-33(39)43-41(29-13-5-3-6-14-29)45-35-23-21-31(25-37(35)47-43)32-22-24-36-38(26-32)48-44(42(46-36)30-15-7-4-8-16-30)34-18-10-12-20-40(34)52-28(2)50/h3-26H,1-2H3
InChIKeyPWVZLYFZTBSKNO-UHFFFAOYSA-N
MW678.75 g/mol
LogP9.76
Rot. Bonds7

About [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate

[2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate (PubChem CID 59800497) has the molecular formula C44H30N4O4 and a molecular weight of 678.75 g/mol. Its IUPAC name is [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate
PubChem CID59800497
Molecular FormulaC44H30N4O4
Molecular Weight678.75 g/mol
Exact Mass678.23
IUPAC Name[2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5OC(C)=O)nc4c3)ccc2nc1-c1ccccc1
InChIInChI=1S/C44H30N4O4/c1-27(49)51-39-19-11-9-17-33(39)43-41(29-13-5-3-6-14-29)45-35-23-21-31(25-37(35)47-43)32-22-24-36-38(26-32)48-44(42(46-36)30-15-7-4-8-16-30)34-18-10-12-20-40(34)52-28(2)50/h3-26H,1-2H3
InChIKeyPWVZLYFZTBSKNO-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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Related Compounds

Quinoxaline, 2,3-bis(2-methoxyphenyl)-
CID 774402
3-(2-Methoxyphenyl)-2-phenylbenzo[g]quinoxaline
CID 1983598
2-(2-Methoxyphenyl)-3-phenylquinoxaline
CID 805925
2,3-Bis(2-methoxyphenyl)benzo[g]quinoxaline
CID 1976384
6-Phenylbenzo[a]phenazin-5-yl propanoate
CID 629428
9-methoxy-7-phenyl-6H-chromeno[4,3-b][1,5]naphthyridine
CID 155524963
6,6'-Methylenebis[2,3-bis(4-methoxyphenyl)quinoxaline]
CID 2847000
6-Phenylbenzo[a]phenazin-5-yl acetate
CID 2860530
[2-[3-(2-Acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate
CID 135017132
[2-[9-[2,6-Bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 10606680
2,9-Di(2-methoxyphenyl)-1,10-phenanthroline
CID 10691911
4-[2-[5-Fluoro-3-[2-(4-hydroxyphenoxy)phenyl]quinoxalin-2-yl]phenoxy]phenol
CID 19078925

Frequently Asked Questions

What is the IUPAC name of [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
The IUPAC name of [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate (CID 59800497) is [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
The canonical SMILES for [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2cc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5OC(C)=O)nc4c3)ccc2nc1-c1ccccc1.
What is the InChIKey of [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
The InChIKey is PWVZLYFZTBSKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O4/c1-27(49)51-39-19-11-9-17-33(39)43-41(29-13-5-3-6-14-29)45-35-23-21-31(25-37(35)47-43)32-22-24-36-38(26-32)48-44(42(46-36)30-15-7-4-8-16-30)34-18-10-12-20-40(34)52-28(2)50/h3-26H,1-2H3.
What are the key properties of [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
[2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-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 [2-[7-[3-(2-acetyloxyphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate is sourced from PubChem (CID 59800497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).