8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one

C19H15Cl3N2O2 — CID 134453232

IUPAC8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
SMILESC=CC(C)(O)c1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C19H15Cl3N2O2/c1-4-19(3,26)18-15-14(25)8-10(2)24(17(15)13(22)9-23-18)16-11(20)6-5-7-12(16)21/h4-9,26H,1H2,2-3H3
InChIKeyBBBUPTYAKQCONJ-UHFFFAOYSA-N
MW409.70 g/mol
LogP5.05
Rot. Bonds3

About 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one (PubChem CID 134453232) has the molecular formula C19H15Cl3N2O2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
PubChem CID134453232
Molecular FormulaC19H15Cl3N2O2
Molecular Weight409.70 g/mol
Exact Mass408.02
IUPAC Name8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
SMILESC=CC(C)(O)c1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C19H15Cl3N2O2/c1-4-19(3,26)18-15-14(25)8-10(2)24(17(15)13(22)9-23-18)16-11(20)6-5-7-12(16)21/h4-9,26H,1H2,2-3H3
InChIKeyBBBUPTYAKQCONJ-UHFFFAOYSA-N
XLogP5.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one
CID 142331411
1-(2-chloro-6-methylphenyl)-2,5,8-trimethyl-1,6-naphthyridin-4-one
CID 167180648
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
5,8-dichloro-2-cyclopropyl-1-(2,6-dichlorophenyl)-1,6-naphthyridin-4-one
CID 160664174
8-chloro-1-(2,6-dichlorophenyl)-2-(hydroxymethyl)-5-(3-hydroxypropyl)-1,6-naphthyridin-4-one
CID 134453218
8-cyclopropyl-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxypropoxy)-2-methyl-1,6-naphthyridin-4-one
CID 134453202
(2S)-2-(2-chlorophenyl)but-3-en-2-ol
CID 46918958
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-5-(3-methylsulfonylpropyl)-1,6-naphthyridin-4-one
CID 168824693
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
2-[8-chloro-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-4-oxo-1,6-naphthyridin-1-yl]benzonitrile
CID 153410349
1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one
CID 134453222
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one (CID 134453232) is 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one is C=CC(C)(O)c1ncc(Cl)c2c1c(=O)cc(C)n2-c1c(Cl)cccc1Cl.
What is the InChIKey of 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one?
The InChIKey is BBBUPTYAKQCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O2/c1-4-19(3,26)18-15-14(25)8-10(2)24(17(15)13(22)9-23-18)16-11(20)6-5-7-12(16)21/h4-9,26H,1H2,2-3H3.
What are the key properties of 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one has a molecular weight of 409.70 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 134453232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).