8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one

C26H31Cl3N2O5 — CID 142331411

IUPAC8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one
SMILESCc1cc(=O)c2c(OCC(C)(C)OCCC(C)(C)OCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H31Cl3N2O5/c1-16-13-20(33)21-23(31(16)22-17(27)7-6-8-18(22)28)19(29)14-30-24(21)34-15-26(4,5)35-11-9-25(2,3)36-12-10-32/h6-8,13-14,32H,9-12,15H2,1-5H3
InChIKeyJLOKDPNAHBILJQ-UHFFFAOYSA-N
MW557.90 g/mol
LogP6.01
Rot. Bonds11

About 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one (PubChem CID 142331411) has the molecular formula C26H31Cl3N2O5 and a molecular weight of 557.90 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one
PubChem CID142331411
Molecular FormulaC26H31Cl3N2O5
Molecular Weight557.90 g/mol
Exact Mass556.13
IUPAC Name8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one
SMILESCc1cc(=O)c2c(OCC(C)(C)OCCC(C)(C)OCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H31Cl3N2O5/c1-16-13-20(33)21-23(31(16)22-17(27)7-6-8-18(22)28)19(29)14-30-24(21)34-15-26(4,5)35-11-9-25(2,3)36-12-10-32/h6-8,13-14,32H,9-12,15H2,1-5H3
InChIKeyJLOKDPNAHBILJQ-UHFFFAOYSA-N
XLogP6.01
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.90
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
8-chloro-1-(2,6-dichlorophenyl)-5-(2-hydroxybut-3-en-2-yl)-2-methyl-1,6-naphthyridin-4-one
CID 134453232
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-cyclopropyl-1-(2,6-dichlorophenyl)-5-(2,3-dihydroxypropoxy)-2-methyl-1,6-naphthyridin-4-one
CID 134453202
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
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
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
1-(2-chloro-6-methylphenyl)-2,5,8-trimethyl-1,6-naphthyridin-4-one
CID 167180648
8-chloro-1-(2,6-dichlorophenyl)-2-(hydroxymethyl)-5-(3-hydroxypropyl)-1,6-naphthyridin-4-one
CID 134453218
5,8-dichloro-2-cyclopropyl-1-(2,6-dichlorophenyl)-1,6-naphthyridin-4-one
CID 160664174
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
1-(2-chloro-6-ethylphenyl)-5-(2,3-dihydroxypropoxy)-7-ethyl-2-methyl-1,6-naphthyridin-4-one
CID 134453222

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one (CID 142331411) is 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one is Cc1cc(=O)c2c(OCC(C)(C)OCCC(C)(C)OCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one?
The InChIKey is JLOKDPNAHBILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl3N2O5/c1-16-13-20(33)21-23(31(16)22-17(27)7-6-8-18(22)28)19(29)14-30-24(21)34-15-26(4,5)35-11-9-25(2,3)36-12-10-32/h6-8,13-14,32H,9-12,15H2,1-5H3.
What are the key properties of 8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichlorophenyl)-5-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one has a molecular weight of 557.90 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 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-(2-hydroxyethoxy)-3-methylbutoxy]-2-methylpropoxy]-2-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142331411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).