6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one

C20H19ClN4O3 — CID 53041999

IUPAC6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2cc(-c3noc(C(C)Oc4cccc(Cl)c4)n3)ccc21
InChIInChI=1S/C20H19ClN4O3/c1-3-9-25-17-8-7-13(10-16(17)22-20(25)26)18-23-19(28-24-18)12(2)27-15-6-4-5-14(21)11-15/h4-8,10-12H,3,9H2,1-2H3,(H,22,26)
InChIKeyYMIFJUDSTMAXFH-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.58
Rot. Bonds6

About 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one

6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one (PubChem CID 53041999) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
PubChem CID53041999
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2cc(-c3noc(C(C)Oc4cccc(Cl)c4)n3)ccc21
InChIInChI=1S/C20H19ClN4O3/c1-3-9-25-17-8-7-13(10-16(17)22-20(25)26)18-23-19(28-24-18)12(2)27-15-6-4-5-14(21)11-15/h4-8,10-12H,3,9H2,1-2H3,(H,22,26)
InChIKeyYMIFJUDSTMAXFH-UHFFFAOYSA-N
XLogP4.58
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53065452
3-(4-bromophenyl)-5-[(1R)-1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazole
CID 1313859
5-[(1S)-1-(3-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7385204
6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065834
5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53012119
4-methyl-N-[2-methyl-1-[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide
CID 53065795
6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065817
2-(4-chlorophenyl)-N-[[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065798
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
N-[4-[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065842
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550
1,3-dimethyl-6-[5-[(1S)-1-phenoxyethyl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 92746553

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one (CID 53041999) is 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one is CCCn1c(=O)[nH]c2cc(-c3noc(C(C)Oc4cccc(Cl)c4)n3)ccc21.
What is the InChIKey of 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The InChIKey is YMIFJUDSTMAXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-3-9-25-17-8-7-13(10-16(17)22-20(25)26)18-23-19(28-24-18)12(2)27-15-6-4-5-14(21)11-15/h4-8,10-12H,3,9H2,1-2H3,(H,22,26).
What are the key properties of 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one has a molecular weight of 398.85 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one is sourced from PubChem (CID 53041999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).