8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one

C21H17Cl3F2N2O4 — CID 140865905

IUPAC8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one
SMILESCC1(C)OCC(COc2ncc(Cl)c3c2c(=O)cc(C(F)F)n3-c2c(Cl)cccc2Cl)O1
InChIInChI=1S/C21H17Cl3F2N2O4/c1-21(2)31-9-10(32-21)8-30-20-16-15(29)6-14(19(25)26)28(18(16)13(24)7-27-20)17-11(22)4-3-5-12(17)23/h3-7,10,19H,8-9H2,1-2H3
InChIKeyAVXSEJIHDAYHNR-UHFFFAOYSA-N
MW505.73 g/mol
LogP5.81
Rot. Bonds5

About 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one (PubChem CID 140865905) has the molecular formula C21H17Cl3F2N2O4 and a molecular weight of 505.73 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one
PubChem CID140865905
Molecular FormulaC21H17Cl3F2N2O4
Molecular Weight505.73 g/mol
Exact Mass504.02
IUPAC Name8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one
SMILESCC1(C)OCC(COc2ncc(Cl)c3c2c(=O)cc(C(F)F)n3-c2c(Cl)cccc2Cl)O1
InChIInChI=1S/C21H17Cl3F2N2O4/c1-21(2)31-9-10(32-21)8-30-20-16-15(29)6-14(19(25)26)28(18(16)13(24)7-27-20)17-11(22)4-3-5-12(17)23/h3-7,10,19H,8-9H2,1-2H3
InChIKeyAVXSEJIHDAYHNR-UHFFFAOYSA-N
XLogP5.81
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one with MolForge

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Related Compounds

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
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58278984
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline
CID 58154795
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58552948
2,2-dimethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 78066178
4,6-dichloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidine;ethane
CID 156832181
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridine-2-carboxylic acid
CID 58477293
5,8-dichloro-2-cyclopropyl-1-(2,6-dichlorophenyl)-1,6-naphthyridin-4-one
CID 160664174
4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 69450231
5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 167621966
4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile
CID 10706967

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one?
The IUPAC name of 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) is 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one is CC1(C)OCC(COc2ncc(Cl)c3c2c(=O)cc(C(F)F)n3-c2c(Cl)cccc2Cl)O1.
What is the InChIKey of 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one?
The InChIKey is AVXSEJIHDAYHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F2N2O4/c1-21(2)31-9-10(32-21)8-30-20-16-15(29)6-14(19(25)26)28(18(16)13(24)7-27-20)17-11(22)4-3-5-12(17)23/h3-7,10,19H,8-9H2,1-2H3.
What are the key properties of 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one has a molecular weight of 505.73 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichlorophenyl)-2-(difluoromethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,6-naphthyridin-4-one is sourced from PubChem (CID 140865905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).