[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate

C19H17ClN2O5 — CID 7681084

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc(-c3ccccc3C)no2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClN2O5/c1-11-6-4-5-7-13(11)18-21-16(27-22-18)10-26-19(23)12-8-14(20)17(25-3)15(9-12)24-2/h4-9H,10H2,1-3H3
InChIKeyWUEVHPAVPHDTDJ-UHFFFAOYSA-N
MW388.81 g/mol
LogP4.07
Rot. Bonds6

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681084) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681084
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc(-c3ccccc3C)no2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClN2O5/c1-11-6-4-5-7-13(11)18-21-16(27-22-18)10-26-19(23)12-8-14(20)17(25-3)15(9-12)24-2/h4-9H,10H2,1-3H3
InChIKeyWUEVHPAVPHDTDJ-UHFFFAOYSA-N
XLogP4.07
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-1-(3-chloro-4,5-dimethoxyphenyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 7703084
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 9459048
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 8825387
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 55357349
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 4781182
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-fluoro-4-methoxybenzoate
CID 8702810
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate (CID 7681084) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCc2nc(-c3ccccc3C)no2)cc(Cl)c1OC.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is WUEVHPAVPHDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-11-6-4-5-7-13(11)18-21-16(27-22-18)10-26-19(23)12-8-14(20)17(25-3)15(9-12)24-2/h4-9H,10H2,1-3H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 388.81 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).