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

C26H26ClN3O5 — CID 137106167

IUPAC6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nc(Cc3ccc(Cl)cc3)no2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C26H26ClN3O5/c1-4-5-7-17-21(22-18(33-2)8-6-9-19(22)34-3)24(31)23(25(32)28-17)26-29-20(30-35-26)14-15-10-12-16(27)13-11-15/h6,8-13H,4-5,7,14H2,1-3H3,(H2,28,31,32)
InChIKeyDROFWQBGWQEMJK-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.40
Rot. Bonds9

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

6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 137106167) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
PubChem CID137106167
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nc(Cc3ccc(Cl)cc3)no2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C26H26ClN3O5/c1-4-5-7-17-21(22-18(33-2)8-6-9-19(22)34-3)24(31)23(25(32)28-17)26-29-20(30-35-26)14-15-10-12-16(27)13-11-15/h6,8-13H,4-5,7,14H2,1-3H3,(H2,28,31,32)
InChIKeyDROFWQBGWQEMJK-UHFFFAOYSA-N
XLogP5.40
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The IUPAC name of 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) is 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(-c2nc(Cc3ccc(Cl)cc3)no2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The InChIKey is DROFWQBGWQEMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-4-5-7-17-21(22-18(33-2)8-6-9-19(22)34-3)24(31)23(25(32)28-17)26-29-20(30-35-26)14-15-10-12-16(27)13-11-15/h6,8-13H,4-5,7,14H2,1-3H3,(H2,28,31,32).
What are the key properties of 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 495.96 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 137106167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).