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

C29H32ClN3O5 — CID 137106225

IUPAC6-butyl-3-[5-[2-(4-chlorophenyl)-2-methylpropyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(CC(C)(C)c3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H32ClN3O5/c1-6-7-9-19-23(24-20(36-4)10-8-11-21(24)37-5)26(34)25(27(35)31-19)28-33-32-22(38-28)16-29(2,3)17-12-14-18(30)15-13-17/h8,10-15H,6-7,9,16H2,1-5H3,(H2,31,34,35)
InChIKeyQSJKEAMNZGWOOO-UHFFFAOYSA-N
MW538.04 g/mol
LogP6.33
Rot. Bonds10

About 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

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 (PubChem CID 137106225) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-butyl-3-[5-[2-(4-chlorophenyl)-2-methylpropyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
PubChem CID137106225
Molecular FormulaC29H32ClN3O5
Molecular Weight538.04 g/mol
Exact Mass537.20
IUPAC Name6-butyl-3-[5-[2-(4-chlorophenyl)-2-methylpropyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(CC(C)(C)c3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H32ClN3O5/c1-6-7-9-19-23(24-20(36-4)10-8-11-21(24)37-5)26(34)25(27(35)31-19)28-33-32-22(38-28)16-29(2,3)17-12-14-18(30)15-13-17/h8,10-15H,6-7,9,16H2,1-5H3,(H2,31,34,35)
InChIKeyQSJKEAMNZGWOOO-UHFFFAOYSA-N
XLogP6.33
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137304670
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)-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-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
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-[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
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
N-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 137106193
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1[nH]c(=O)c(-c2nnc(CC(C)(C)c3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 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?
The InChIKey is QSJKEAMNZGWOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-6-7-9-19-23(24-20(36-4)10-8-11-21(24)37-5)26(34)25(27(35)31-19)28-33-32-22(38-28)16-29(2,3)17-12-14-18(30)15-13-17/h8,10-15H,6-7,9,16H2,1-5H3,(H2,31,34,35).
What are the key properties of 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?
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 has a molecular weight of 538.04 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137106225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).