6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one

C20H18ClN3O4 — CID 53127156

IUPAC6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(COc4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C20H18ClN3O4/c1-2-9-24-16-10-13(3-8-17(16)27-12-19(24)25)20-22-18(28-23-20)11-26-15-6-4-14(21)5-7-15/h3-8,10H,2,9,11-12H2,1H3
InChIKeyXYAVQUIVHUACKB-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.10
Rot. Bonds6

About 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one

6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 53127156) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID53127156
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(COc4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C20H18ClN3O4/c1-2-9-24-16-10-13(3-8-17(16)27-12-19(24)25)20-22-18(28-23-20)11-26-15-6-4-14(21)5-7-15/h3-8,10H,2,9,11-12H2,1H3
InChIKeyXYAVQUIVHUACKB-UHFFFAOYSA-N
XLogP4.10
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125
4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
CID 53127113
6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53127128
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53127032
2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53127036
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53032063
5-[(4-chlorophenoxy)methyl]-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030938
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one (CID 53127156) is 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(-c3noc(COc4ccc(Cl)cc4)n3)cc21.
What is the InChIKey of 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is XYAVQUIVHUACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-2-9-24-16-10-13(3-8-17(16)27-12-19(24)25)20-22-18(28-23-20)11-26-15-6-4-14(21)5-7-15/h3-8,10H,2,9,11-12H2,1H3.
What are the key properties of 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 399.83 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53127156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).