[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate

C20H19ClN2O6 — CID 9459048

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)cc1OC
InChIInChI=1S/C20H19ClN2O6/c1-4-27-18-15(21)9-13(10-16(18)26-3)20(24)28-11-17-22-19(23-29-17)12-5-7-14(25-2)8-6-12/h5-10H,4,11H2,1-3H3
InChIKeyAHQJVTZMYCKROF-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.16
Rot. Bonds8

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 9459048) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID9459048
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)cc1OC
InChIInChI=1S/C20H19ClN2O6/c1-4-27-18-15(21)9-13(10-16(18)26-3)20(24)28-11-17-22-19(23-29-17)12-5-7-14(25-2)8-6-12/h5-10H,4,11H2,1-3H3
InChIKeyAHQJVTZMYCKROF-UHFFFAOYSA-N
XLogP4.16
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681084
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(5-phenyl-1,3-oxazol-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654456
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate
CID 29406275
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782282
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 40755686
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate (CID 9459048) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)cc1OC.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is AHQJVTZMYCKROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c1-4-27-18-15(21)9-13(10-16(18)26-3)20(24)28-11-17-22-19(23-29-17)12-5-7-14(25-2)8-6-12/h5-10H,4,11H2,1-3H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 418.83 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 9459048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).