2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile

C24H26ClN3O6 — CID 153410349

IUPAC2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile
SMILESCc1cc(=O)c2c(OCCOCCOCCOCCO)ncc(Cl)c2n1-c1ccccc1C#N
InChIInChI=1S/C24H26ClN3O6/c1-17-14-21(30)22-23(28(17)20-5-3-2-4-18(20)15-26)19(25)16-27-24(22)34-13-12-33-11-10-32-9-8-31-7-6-29/h2-5,14,16,29H,6-13H2,1H3
InChIKeyKCIKKNCTHXNDCZ-UHFFFAOYSA-N
MW487.94 g/mol
LogP2.64
Rot. Bonds13

About 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile

2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile (PubChem CID 153410349) has the molecular formula C24H26ClN3O6 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile
PubChem CID153410349
Molecular FormulaC24H26ClN3O6
Molecular Weight487.94 g/mol
Exact Mass487.15
IUPAC Name2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile
SMILESCc1cc(=O)c2c(OCCOCCOCCOCCO)ncc(Cl)c2n1-c1ccccc1C#N
InChIInChI=1S/C24H26ClN3O6/c1-17-14-21(30)22-23(28(17)20-5-3-2-4-18(20)15-26)19(25)16-27-24(22)34-13-12-33-11-10-32-9-8-31-7-6-29/h2-5,14,16,29H,6-13H2,1H3
InChIKeyKCIKKNCTHXNDCZ-UHFFFAOYSA-N
XLogP2.64
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile?
The IUPAC name of 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile (CID 153410349) is 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile.
What is the SMILES notation for 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile?
The canonical SMILES for 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile is Cc1cc(=O)c2c(OCCOCCOCCOCCO)ncc(Cl)c2n1-c1ccccc1C#N.
What is the InChIKey of 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile?
The InChIKey is KCIKKNCTHXNDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O6/c1-17-14-21(30)22-23(28(17)20-5-3-2-4-18(20)15-26)19(25)16-27-24(22)34-13-12-33-11-10-32-9-8-31-7-6-29/h2-5,14,16,29H,6-13H2,1H3.
What are the key properties of 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile?
2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile has a molecular weight of 487.94 g/mol, XLogP of 2.64, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile is sourced from PubChem (CID 153410349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).