4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C19H20ClN3O5 — CID 59491889

IUPAC4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESN#Cc1cccc(-c2noc(CCC(=O)OCCCCOC(=O)CCCl)n2)c1
InChIInChI=1S/C19H20ClN3O5/c20-9-8-18(25)27-11-2-1-10-26-17(24)7-6-16-22-19(23-28-16)15-5-3-4-14(12-15)13-21/h3-5,12H,1-2,6-11H2
InChIKeyZDLSLNPVAJKSKW-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.04
Rot. Bonds11

About 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate

4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 59491889) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID59491889
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESN#Cc1cccc(-c2noc(CCC(=O)OCCCCOC(=O)CCCl)n2)c1
InChIInChI=1S/C19H20ClN3O5/c20-9-8-18(25)27-11-2-1-10-26-17(24)7-6-16-22-19(23-28-16)15-5-3-4-14(12-15)13-21/h3-5,12H,1-2,6-11H2
InChIKeyZDLSLNPVAJKSKW-UHFFFAOYSA-N
XLogP3.04
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride
CID 59491870
(4-cyanophenyl)methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665874
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
(2,6-dichlorophenyl)methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 4855284
3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
CID 156506824
4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate
CID 59491853
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 55567944
3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 97057682
[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55577146
methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate
CID 164728567
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 59491889) is 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate is N#Cc1cccc(-c2noc(CCC(=O)OCCCCOC(=O)CCCl)n2)c1.
What is the InChIKey of 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is ZDLSLNPVAJKSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c20-9-8-18(25)27-11-2-1-10-26-17(24)7-6-16-22-19(23-28-16)15-5-3-4-14(12-15)13-21/h3-5,12H,1-2,6-11H2.
What are the key properties of 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 405.84 g/mol, XLogP of 3.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 59491889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).