N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H21BrClN3O4 — CID 30840828

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)cc(Br)c3OCC)n2)cc1
InChIInChI=1S/C21H21BrClN3O4/c1-3-28-15-7-5-13(6-8-15)21-25-19(30-26-21)10-9-18(27)24-17-12-14(23)11-16(22)20(17)29-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,27)
InChIKeySZQYHGUCSHUSJG-UHFFFAOYSA-N
MW494.77 g/mol
LogP5.52
Rot. Bonds9

About N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 30840828) has the molecular formula C21H21BrClN3O4 and a molecular weight of 494.77 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID30840828
Molecular FormulaC21H21BrClN3O4
Molecular Weight494.77 g/mol
Exact Mass493.04
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)cc(Br)c3OCC)n2)cc1
InChIInChI=1S/C21H21BrClN3O4/c1-3-28-15-7-5-13(6-8-15)21-25-19(30-26-21)10-9-18(27)24-17-12-14(23)11-16(22)20(17)29-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,27)
InChIKeySZQYHGUCSHUSJG-UHFFFAOYSA-N
XLogP5.52
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55804444
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N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-(4-methoxyphenyl)propanamide
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N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198211
5-chloro-N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2-hydroxybenzohydrazide
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3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylpropanamide
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3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 37266459
N-(4-bromo-2-chlorophenyl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26705874
methyl 2-[[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoyl]amino]acetate
CID 43059753
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 30840828) is N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CCOc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)cc(Br)c3OCC)n2)cc1.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is SZQYHGUCSHUSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O4/c1-3-28-15-7-5-13(6-8-15)21-25-19(30-26-21)10-9-18(27)24-17-12-14(23)11-16(22)20(17)29-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,27).
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 494.77 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 30840828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).