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

C21H21ClN2O7 — CID 35779307

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCOc1cc(-c2nnc(COC(=O)COc3ccc(Cl)cc3C)o2)cc(OC)c1OC
InChIInChI=1S/C21H21ClN2O7/c1-12-7-14(22)5-6-15(12)29-11-19(25)30-10-18-23-24-21(31-18)13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10-11H2,1-4H3
InChIKeyRNIBLZCMXPWQLL-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.85
Rot. Bonds9

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

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 35779307) has the molecular formula C21H21ClN2O7 and a molecular weight of 448.86 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID35779307
Molecular FormulaC21H21ClN2O7
Molecular Weight448.86 g/mol
Exact Mass448.10
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCOc1cc(-c2nnc(COC(=O)COc3ccc(Cl)cc3C)o2)cc(OC)c1OC
InChIInChI=1S/C21H21ClN2O7/c1-12-7-14(22)5-6-15(12)29-11-19(25)30-10-18-23-24-21(31-18)13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10-11H2,1-4H3
InChIKeyRNIBLZCMXPWQLL-UHFFFAOYSA-N
XLogP3.85
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate with MolForge

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-methylphenoxy)acetate
CID 8704769
2-[(2,5-dichlorophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7431819
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922243
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902722
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 45352813
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[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-hydroxybenzoate
CID 7477680
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate (CID 35779307) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate is COc1cc(-c2nnc(COC(=O)COc3ccc(Cl)cc3C)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is RNIBLZCMXPWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7/c1-12-7-14(22)5-6-15(12)29-11-19(25)30-10-18-23-24-21(31-18)13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10-11H2,1-4H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 448.86 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 35779307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).