6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline

C19H20ClN2O4PS — CID 13337748

IUPAC6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline
SMILESCCCSP(=O)(OCC)Oc1ccccc1Oc1cnc2cc(Cl)ccc2n1
InChIInChI=1S/C19H20ClN2O4PS/c1-3-11-28-27(23,24-4-2)26-18-8-6-5-7-17(18)25-19-13-21-16-12-14(20)9-10-15(16)22-19/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyHWFNXVGJTBMTEC-UHFFFAOYSA-N
MW438.87 g/mol
LogP6.74
Rot. Bonds9

About 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline

6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline (PubChem CID 13337748) has the molecular formula C19H20ClN2O4PS and a molecular weight of 438.87 g/mol. Its IUPAC name is 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline.

Molecular Properties

Compound Name6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline
PubChem CID13337748
Molecular FormulaC19H20ClN2O4PS
Molecular Weight438.87 g/mol
Exact Mass438.06
IUPAC Name6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline
SMILESCCCSP(=O)(OCC)Oc1ccccc1Oc1cnc2cc(Cl)ccc2n1
InChIInChI=1S/C19H20ClN2O4PS/c1-3-11-28-27(23,24-4-2)26-18-8-6-5-7-17(18)25-19-13-21-16-12-14(20)9-10-15(16)22-19/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyHWFNXVGJTBMTEC-UHFFFAOYSA-N
XLogP6.74
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline?
The IUPAC name of 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline (CID 13337748) is 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline.
What is the SMILES notation for 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline?
The canonical SMILES for 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline is CCCSP(=O)(OCC)Oc1ccccc1Oc1cnc2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline?
The InChIKey is HWFNXVGJTBMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN2O4PS/c1-3-11-28-27(23,24-4-2)26-18-8-6-5-7-17(18)25-19-13-21-16-12-14(20)9-10-15(16)22-19/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline?
6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline has a molecular weight of 438.87 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline is sourced from PubChem (CID 13337748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).