1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one

C22H25ClN2O4 — CID 134453222

IUPAC1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one
SMILESCCc1cc2c(c(OCC(O)CO)n1)c(=O)cc(C)n2-c1c(Cl)cccc1CC
InChIInChI=1S/C22H25ClN2O4/c1-4-14-7-6-8-17(23)21(14)25-13(3)9-19(28)20-18(25)10-15(5-2)24-22(20)29-12-16(27)11-26/h6-10,16,26-27H,4-5,11-12H2,1-3H3
InChIKeyLQMKJBAFJXVTEA-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.20
Rot. Bonds7

About 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one

1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one (PubChem CID 134453222) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one
PubChem CID134453222
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one
SMILESCCc1cc2c(c(OCC(O)CO)n1)c(=O)cc(C)n2-c1c(Cl)cccc1CC
InChIInChI=1S/C22H25ClN2O4/c1-4-14-7-6-8-17(23)21(14)25-13(3)9-19(28)20-18(25)10-15(5-2)24-22(20)29-12-16(27)11-26/h6-10,16,26-27H,4-5,11-12H2,1-3H3
InChIKeyLQMKJBAFJXVTEA-UHFFFAOYSA-N
XLogP3.20
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-cyclopropyl-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxypropoxy)-2-methyl-1,6-naphthyridin-4-one
CID 134453202
1-(2-chloro-6-methylphenyl)-2,5,8-trimethyl-1,6-naphthyridin-4-one
CID 167180648
2-(4-tert-butyl-5-chloro-2-methylphenyl)-5-[(2S)-2,3-dihydroxypropoxy]-1H-1,6-naphthyridin-4-one
CID 177312061
3-[(6-methyl-2-pyridinyl)oxy]propane-1,2-diol
CID 70641589
(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
CID 134453232
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
CID 82850685
ethyl 5-amino-1-(2-chloro-6-methylphenyl)-2-methylimidazole-4-carboxylate
CID 66251247
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
CID 112609889
1-(2-chloro-6-ethylphenyl)-1,2,4-triazol-3-amine
CID 125480920

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one (CID 134453222) is 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one is CCc1cc2c(c(OCC(O)CO)n1)c(=O)cc(C)n2-c1c(Cl)cccc1CC.
What is the InChIKey of 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one?
The InChIKey is LQMKJBAFJXVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-4-14-7-6-8-17(23)21(14)25-13(3)9-19(28)20-18(25)10-15(5-2)24-22(20)29-12-16(27)11-26/h6-10,16,26-27H,4-5,11-12H2,1-3H3.
What are the key properties of 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one?
1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one has a molecular weight of 416.91 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 134453222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).