2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline

C44H30N6O3 — CID 102417813

IUPAC2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline
SMILESCC(c1ccc(Oc2cnc3ccccc3n2)cc1)(c1ccc(Oc2cnc3ccccc3n2)cc1)c1ccc(Oc2cnc3ccccc3n2)cc1
InChIInChI=1S/C44H30N6O3/c1-44(29-14-20-32(21-15-29)51-41-26-45-35-8-2-5-11-38(35)48-41,30-16-22-33(23-17-30)52-42-27-46-36-9-3-6-12-39(36)49-42)31-18-24-34(25-19-31)53-43-28-47-37-10-4-7-13-40(37)50-43/h2-28H,1H3
InChIKeyMYQQISKFVQVLOQ-UHFFFAOYSA-N
MW690.76 g/mol
LogP10.25
Rot. Bonds9

About 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline

2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline (PubChem CID 102417813) has the molecular formula C44H30N6O3 and a molecular weight of 690.76 g/mol. Its IUPAC name is 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline.

Molecular Properties

Compound Name2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline
PubChem CID102417813
Molecular FormulaC44H30N6O3
Molecular Weight690.76 g/mol
Exact Mass690.24
IUPAC Name2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline
SMILESCC(c1ccc(Oc2cnc3ccccc3n2)cc1)(c1ccc(Oc2cnc3ccccc3n2)cc1)c1ccc(Oc2cnc3ccccc3n2)cc1
InChIInChI=1S/C44H30N6O3/c1-44(29-14-20-32(21-15-29)51-41-26-45-35-8-2-5-11-38(35)48-41,30-16-22-33(23-17-30)52-42-27-46-36-9-3-6-12-39(36)49-42)31-18-24-34(25-19-31)53-43-28-47-37-10-4-7-13-40(37)50-43/h2-28H,1H3
InChIKeyMYQQISKFVQVLOQ-UHFFFAOYSA-N
XLogP10.25
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-quinoxalin-2-yloxyphenoxy)propanedioic acid
CID 70469262
(4-quinoxalin-2-yloxyphenyl)methanol
CID 79868894
sodium 4,4-bis(4-quinoxalin-2-yloxyphenyl)pentanoate
CID 23681324
N-(4-quinoxalin-2-yloxyphenyl)acetamide
CID 1473207
2-(4-quinoxalin-2-yloxyphenyl)ethanamine
CID 62360984
2-quinoxalin-2-yloxyphenol
CID 13328504
2-[4-(4-quinoxalin-2-ylphenoxy)phenyl]quinoxaline
CID 2246096
3-bromo-5-quinoxalin-2-yloxyaniline
CID 103589192
2-(2-fluorophenoxy)quinoxaline
CID 10537993
2-fluoro-4-quinoxalin-2-yloxybenzoic acid
CID 107677384
2-(4-tert-butylphenoxy)-6-methylpyrazine
CID 58432453
2-hexadecoxyquinoxaline
CID 175436911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline?
The IUPAC name of 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline (CID 102417813) is 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline.
What is the SMILES notation for 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline?
The canonical SMILES for 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline is CC(c1ccc(Oc2cnc3ccccc3n2)cc1)(c1ccc(Oc2cnc3ccccc3n2)cc1)c1ccc(Oc2cnc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline?
The InChIKey is MYQQISKFVQVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6O3/c1-44(29-14-20-32(21-15-29)51-41-26-45-35-8-2-5-11-38(35)48-41,30-16-22-33(23-17-30)52-42-27-46-36-9-3-6-12-39(36)49-42)31-18-24-34(25-19-31)53-43-28-47-37-10-4-7-13-40(37)50-43/h2-28H,1H3.
What are the key properties of 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline?
2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline has a molecular weight of 690.76 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1-bis(4-quinoxalin-2-yloxyphenyl)ethyl]phenoxy]quinoxaline is sourced from PubChem (CID 102417813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).