1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one

C27H21Cl2N3O2 — CID 59025605

IUPAC1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one
SMILESCC(C)(c1ccc(Cl)cc1)c1nc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc3c2=O)no1
InChIInChI=1S/C27H21Cl2N3O2/c1-27(2,18-9-13-20(29)14-10-18)26-30-25(31-34-26)22-16-32(15-17-7-11-19(28)12-8-17)23-6-4-3-5-21(23)24(22)33/h3-14,16H,15H2,1-2H3
InChIKeyFUOXCKJDEKETJI-UHFFFAOYSA-N
MW490.39 g/mol
LogP6.73
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one

1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one (PubChem CID 59025605) has the molecular formula C27H21Cl2N3O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one
PubChem CID59025605
Molecular FormulaC27H21Cl2N3O2
Molecular Weight490.39 g/mol
Exact Mass489.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one
SMILESCC(C)(c1ccc(Cl)cc1)c1nc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc3c2=O)no1
InChIInChI=1S/C27H21Cl2N3O2/c1-27(2,18-9-13-20(29)14-10-18)26-30-25(31-34-26)22-16-32(15-17-7-11-19(28)12-8-17)23-6-4-3-5-21(23)24(22)33/h3-14,16H,15H2,1-2H3
InChIKeyFUOXCKJDEKETJI-UHFFFAOYSA-N
XLogP6.73
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 24804207
3-(5-Benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 49772109
1-[(4-Chlorophenyl)methyl]-3-[5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 49772161
10-[[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]acridin-9-one
CID 127029917
10-[[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylacridin-9-one
CID 127033614
3-(5-Benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxy-1-piperidyl)quinolin-4-one
CID 24803699
N-[5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-3-quinolyl]-1,2,4-oxadiazol-5-yl]-5-phenyl-pentyl]acetamide
CID 24803700
1-[(4-Chloro-2-fluoro-phenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 24803857
3-[5-(5-Amino-1-phenyl-pentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 24803858
3-(5-Benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-yl-quinolin-4-one
CID 24804208
1-[(4-Chlorophenyl)methyl]-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 49772119
7-(4-Acetylpiperazin-1-yl)-3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-quinolin-4-one
CID 49772158

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one (CID 59025605) is 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one is CC(C)(c1ccc(Cl)cc1)c1nc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc3c2=O)no1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one?
The InChIKey is FUOXCKJDEKETJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O2/c1-27(2,18-9-13-20(29)14-10-18)26-30-25(31-34-26)22-16-32(15-17-7-11-19(28)12-8-17)23-6-4-3-5-21(23)24(22)33/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one?
1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one has a molecular weight of 490.39 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[5-[2-(4-chlorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]quinolin-4-one is sourced from PubChem (CID 59025605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).