6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C26H26ClN3O6 — CID 137106228

IUPAC6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(COc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C26H26ClN3O6/c1-4-5-7-17-21(22-18(33-2)8-6-9-19(22)34-3)24(31)23(25(32)28-17)26-30-29-20(36-26)14-35-16-12-10-15(27)11-13-16/h6,8-13H,4-5,7,14H2,1-3H3,(H2,28,31,32)
InChIKeyZRZNMDLNTWGCRB-UHFFFAOYSA-N
MW511.96 g/mol
LogP5.39
Rot. Bonds10

About 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 137106228) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
PubChem CID137106228
Molecular FormulaC26H26ClN3O6
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Name6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(COc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C26H26ClN3O6/c1-4-5-7-17-21(22-18(33-2)8-6-9-19(22)34-3)24(31)23(25(32)28-17)26-30-29-20(36-26)14-35-16-12-10-15(27)11-13-16/h6,8-13H,4-5,7,14H2,1-3H3,(H2,28,31,32)
InChIKeyZRZNMDLNTWGCRB-UHFFFAOYSA-N
XLogP5.39
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-butyl-3-[5-[2-(4-chlorophenyl)-2-methylpropyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106225
6-butyl-3-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106302
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137106373
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137304670
6-butyl-5-(2,6-dimethoxyphenyl)-3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-hydroxy-1H-pyridin-2-one
CID 137106140
6-butyl-3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dichlorophenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106196
3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-4-hydroxy-1H-pyridin-2-one
CID 137106162
3-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-oxazolidin-2-one
CID 137106288
2-[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 137106330
6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxy-1H-pyridin-2-one;1-methylpyrrolidine-2,4-dione
CID 145200678
2-[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 137106234
6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106167

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The IUPAC name of 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 137106228) is 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(-c2nnc(COc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The InChIKey is ZRZNMDLNTWGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-4-5-7-17-21(22-18(33-2)8-6-9-19(22)34-3)24(31)23(25(32)28-17)26-30-29-20(36-26)14-35-16-12-10-15(27)11-13-16/h6,8-13H,4-5,7,14H2,1-3H3,(H2,28,31,32).
What are the key properties of 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 511.96 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 137106228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).