[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate

C21H19ClN2O5 — CID 38543203

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O5/c1-4-5-14-10-15(11-17(26-2)19(14)27-3)21(25)28-12-18-23-24-20(29-18)13-6-8-16(22)9-7-13/h4,6-11H,1,5,12H2,2-3H3
InChIKeyNSXHZGLLXOHKOZ-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.49
Rot. Bonds8

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate (PubChem CID 38543203) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
PubChem CID38543203
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O5/c1-4-5-14-10-15(11-17(26-2)19(14)27-3)21(25)28-12-18-23-24-20(29-18)13-6-8-16(22)9-7-13/h4,6-11H,1,5,12H2,2-3H3
InChIKeyNSXHZGLLXOHKOZ-UHFFFAOYSA-N
XLogP4.49
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 2394651
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
2-(4-chlorophenyl)-5-[(2,6-dimethoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 7695649
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 7146445
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 55530941
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7194175
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9372975

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate (CID 38543203) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate?
The InChIKey is NSXHZGLLXOHKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-4-5-14-10-15(11-17(26-2)19(14)27-3)21(25)28-12-18-23-24-20(29-18)13-6-8-16(22)9-7-13/h4,6-11H,1,5,12H2,2-3H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate has a molecular weight of 414.85 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 38543203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).