[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate

C19H17BrN2O5 — CID 29356006

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3ccc(Br)cc3)n2)cc1OC
InChIInChI=1S/C19H17BrN2O5/c1-24-15-8-5-13(10-16(15)25-2)19-21-17(27-22-19)11-26-18(23)9-12-3-6-14(20)7-4-12/h3-8,10H,9,11H2,1-2H3
InChIKeySRHGXALMAFJOIN-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.80
Rot. Bonds7

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate (PubChem CID 29356006) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
PubChem CID29356006
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3ccc(Br)cc3)n2)cc1OC
InChIInChI=1S/C19H17BrN2O5/c1-24-15-8-5-13(10-16(15)25-2)19-21-17(27-22-19)11-26-18(23)9-12-3-6-14(20)7-4-12/h3-8,10H,9,11H2,1-2H3
InChIKeySRHGXALMAFJOIN-UHFFFAOYSA-N
XLogP3.80
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-methoxyphenyl)acetate
CID 51047370
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 55540151
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1-pyridinyl)acetate
CID 9458063
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812992
[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 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate (CID 29356006) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate is COc1ccc(-c2noc(COC(=O)Cc3ccc(Br)cc3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate?
The InChIKey is SRHGXALMAFJOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-24-15-8-5-13(10-16(15)25-2)19-21-17(27-22-19)11-26-18(23)9-12-3-6-14(20)7-4-12/h3-8,10H,9,11H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate has a molecular weight of 433.26 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate is sourced from PubChem (CID 29356006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).