5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline

C28H28Br2N2O — CID 71294579

IUPAC5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
SMILESCCCCOc1ccc(-c2nc3c(Br)ccc(Br)c3nc2-c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C28H28Br2N2O/c1-3-5-7-19-8-10-20(11-9-19)25-26(21-12-14-22(15-13-21)33-18-6-4-2)32-28-24(30)17-16-23(29)27(28)31-25/h8-17H,3-7,18H2,1-2H3
InChIKeyLTSUJMVDNKBEBX-UHFFFAOYSA-N
MW568.35 g/mol
LogP9.01
Rot. Bonds9

About 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline

5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline (PubChem CID 71294579) has the molecular formula C28H28Br2N2O and a molecular weight of 568.35 g/mol. Its IUPAC name is 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline.

Molecular Properties

Compound Name5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
PubChem CID71294579
Molecular FormulaC28H28Br2N2O
Molecular Weight568.35 g/mol
Exact Mass566.06
IUPAC Name5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
SMILESCCCCOc1ccc(-c2nc3c(Br)ccc(Br)c3nc2-c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C28H28Br2N2O/c1-3-5-7-19-8-10-20(11-9-19)25-26(21-12-14-22(15-13-21)33-18-6-4-2)32-28-24(30)17-16-23(29)27(28)31-25/h8-17H,3-7,18H2,1-2H3
InChIKeyLTSUJMVDNKBEBX-UHFFFAOYSA-N
XLogP9.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
CID 174756097
4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102457718
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-hexoxy-4-pentylbenzene
CID 54277450
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
CID 19789101
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
CID 139802879
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
5-(4-butylphenoxy)pentan-1-ol
CID 113322723

Frequently Asked Questions

What is the IUPAC name of 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline?
The IUPAC name of 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline (CID 71294579) is 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline.
What is the SMILES notation for 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline?
The canonical SMILES for 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline is CCCCOc1ccc(-c2nc3c(Br)ccc(Br)c3nc2-c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline?
The InChIKey is LTSUJMVDNKBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2N2O/c1-3-5-7-19-8-10-20(11-9-19)25-26(21-12-14-22(15-13-21)33-18-6-4-2)32-28-24(30)17-16-23(29)27(28)31-25/h8-17H,3-7,18H2,1-2H3.
What are the key properties of 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline?
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline has a molecular weight of 568.35 g/mol, XLogP of 9.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline is sourced from PubChem (CID 71294579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).