8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one

C20H19Cl3N2O5 — CID 134453156

IUPAC8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one
SMILESCC(C)(O)C(O)COc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl3N2O5/c1-20(2,29)15(28)9-30-19-16-14(27)6-10(8-26)25(18(16)13(23)7-24-19)17-11(21)4-3-5-12(17)22/h3-7,15,26,28-29H,8-9H2,1-2H3
InChIKeyALXTXATYLGFTMA-UHFFFAOYSA-N
MW473.74 g/mol
LogP3.35
Rot. Bonds6

About 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one (PubChem CID 134453156) has the molecular formula C20H19Cl3N2O5 and a molecular weight of 473.74 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one
PubChem CID134453156
Molecular FormulaC20H19Cl3N2O5
Molecular Weight473.74 g/mol
Exact Mass472.04
IUPAC Name8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one
SMILESCC(C)(O)C(O)COc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl3N2O5/c1-20(2,29)15(28)9-30-19-16-14(27)6-10(8-26)25(18(16)13(23)7-24-19)17-11(21)4-3-5-12(17)22/h3-7,15,26,28-29H,8-9H2,1-2H3
InChIKeyALXTXATYLGFTMA-UHFFFAOYSA-N
XLogP3.35
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.74
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one (CID 134453156) is 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one is CC(C)(O)C(O)COc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl.
What is the InChIKey of 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The InChIKey is ALXTXATYLGFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O5/c1-20(2,29)15(28)9-30-19-16-14(27)6-10(8-26)25(18(16)13(23)7-24-19)17-11(21)4-3-5-12(17)22/h3-7,15,26,28-29H,8-9H2,1-2H3.
What are the key properties of 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one has a molecular weight of 473.74 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxy-3-methylbutoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one is sourced from PubChem (CID 134453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).