N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide

C26H23Cl4N5O — CID 155458998

IUPACN-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide
SMILESCCCCCC(=O)Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C26H23Cl4N5O/c1-2-3-4-5-24(36)31-17-8-11-22-23(14-17)35-26(33-16-7-10-19(28)21(30)13-16)25(34-22)32-15-6-9-18(27)20(29)12-15/h6-14H,2-5H2,1H3,(H,31,36)(H,32,34)(H,33,35)
InChIKeyQJSDYSJRIHOVEJ-UHFFFAOYSA-N
MW563.32 g/mol
LogP9.25
Rot. Bonds9

About N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide

N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide (PubChem CID 155458998) has the molecular formula C26H23Cl4N5O and a molecular weight of 563.32 g/mol. Its IUPAC name is N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide.

Molecular Properties

Compound NameN-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide
PubChem CID155458998
Molecular FormulaC26H23Cl4N5O
Molecular Weight563.32 g/mol
Exact Mass561.07
IUPAC NameN-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide
SMILESCCCCCC(=O)Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C26H23Cl4N5O/c1-2-3-4-5-24(36)31-17-8-11-22-23(14-17)35-26(33-16-7-10-19(28)21(30)13-16)25(34-22)32-15-6-9-18(27)20(29)12-15/h6-14H,2-5H2,1H3,(H,31,36)(H,32,34)(H,33,35)
InChIKeyQJSDYSJRIHOVEJ-UHFFFAOYSA-N
XLogP9.25
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.32
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide?
The IUPAC name of N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide (CID 155458998) is N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide.
What is the SMILES notation for N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide?
The canonical SMILES for N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide is CCCCCC(=O)Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide?
The InChIKey is QJSDYSJRIHOVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl4N5O/c1-2-3-4-5-24(36)31-17-8-11-22-23(14-17)35-26(33-16-7-10-19(28)21(30)13-16)25(34-22)32-15-6-9-18(27)20(29)12-15/h6-14H,2-5H2,1H3,(H,31,36)(H,32,34)(H,33,35).
What are the key properties of N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide?
N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide has a molecular weight of 563.32 g/mol, XLogP of 9.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]hexanamide is sourced from PubChem (CID 155458998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).