[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate

C22H23ClN2O6 — CID 55364962

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCCOc3ccc(Cl)cc3C)n2)cc1OC
InChIInChI=1S/C22H23ClN2O6/c1-14-11-16(23)7-9-17(14)29-10-4-5-21(26)30-13-20-24-22(25-31-20)15-6-8-18(27-2)19(12-15)28-3/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyLTSJDIBOVQHQKE-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.62
Rot. Bonds10

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 55364962) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID55364962
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCCOc3ccc(Cl)cc3C)n2)cc1OC
InChIInChI=1S/C22H23ClN2O6/c1-14-11-16(23)7-9-17(14)29-10-4-5-21(26)30-13-20-24-22(25-31-20)15-6-8-18(27-2)19(12-15)28-3/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyLTSJDIBOVQHQKE-UHFFFAOYSA-N
XLogP4.62
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55366173
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-methylphenoxy)propanoate
CID 55316530
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 33091507
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866
N-(2,4-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26584637
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methylphenoxy)propanoate
CID 8521965
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
N-(3-chloro-4-methylphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26688026
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8536785

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 55364962) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate is COc1ccc(-c2noc(COC(=O)CCCOc3ccc(Cl)cc3C)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is LTSJDIBOVQHQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-14-11-16(23)7-9-17(14)29-10-4-5-21(26)30-13-20-24-22(25-31-20)15-6-8-18(27-2)19(12-15)28-3/h6-9,11-12H,4-5,10,13H2,1-3H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 446.89 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 55364962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).