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

C22H20Cl2FN3O5 — CID 134453175

IUPAC3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile
SMILESCc1cc(=O)c2c(OCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1C#N
InChIInChI=1S/C22H20Cl2FN3O5/c1-13-8-18(30)19-21(28(13)20-14(11-26)9-15(25)10-16(20)23)17(24)12-27-22(19)33-7-6-32-5-4-31-3-2-29/h8-10,12,29H,2-7H2,1H3
InChIKeyVLPGOPDRNODPMS-UHFFFAOYSA-N
MW496.32 g/mol
LogP3.42
Rot. Bonds10

About 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile

3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile (PubChem CID 134453175) has the molecular formula C22H20Cl2FN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile
PubChem CID134453175
Molecular FormulaC22H20Cl2FN3O5
Molecular Weight496.32 g/mol
Exact Mass495.08
IUPAC Name3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile
SMILESCc1cc(=O)c2c(OCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1C#N
InChIInChI=1S/C22H20Cl2FN3O5/c1-13-8-18(30)19-21(28(13)20-14(11-26)9-15(25)10-16(20)23)17(24)12-27-22(19)33-7-6-32-5-4-31-3-2-29/h8-10,12,29H,2-7H2,1H3
InChIKeyVLPGOPDRNODPMS-UHFFFAOYSA-N
XLogP3.42
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile
CID 153410349
8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one
CID 142331411
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfonylpropyl)-1,6-naphthyridin-4-one
CID 168824693
N-[2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-2-hydroxyethyl]acetamide
CID 172523269
2-[[8-chloro-1-[2,6-dichloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methyl-4-oxo-1,6-naphthyridin-5-yl]oxy]-N-methylacetamide
CID 168824657
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
4-(5-amino-2-methyl-4-oxo-1,7-naphthyridin-1-yl)-3,5-dichlorobenzonitrile
CID 134453215
8-chloro-1-(2,6-dichlorophenyl)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one
CID 139433004
8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
CID 134453232
8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one
CID 140865905
[2-(2-chloro-6-cyano-4-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]carbamic acid
CID 118481203
5-chloro-6-(2-propoxyethoxy)pyridine-3-carboxylic acid
CID 63686910

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile (CID 134453175) is 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile is Cc1cc(=O)c2c(OCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1C#N.
What is the InChIKey of 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile?
The InChIKey is VLPGOPDRNODPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O5/c1-13-8-18(30)19-21(28(13)20-14(11-26)9-15(25)10-16(20)23)17(24)12-27-22(19)33-7-6-32-5-4-31-3-2-29/h8-10,12,29H,2-7H2,1H3.
What are the key properties of 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile?
3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile has a molecular weight of 496.32 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[8-chloro-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134453175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).