(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C18H14BrClN2O4 — CID 24594435

IUPAC(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(-c2noc(CCC(=O)Oc3ccc(Cl)cc3Br)n2)cc1
InChIInChI=1S/C18H14BrClN2O4/c1-24-13-5-2-11(3-6-13)18-21-16(26-22-18)8-9-17(23)25-15-7-4-12(20)10-14(15)19/h2-7,10H,8-9H2,1H3
InChIKeyXJOLGZVVOYXPDU-UHFFFAOYSA-N
MW437.68 g/mol
LogP4.70
Rot. Bonds6

About (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 24594435) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID24594435
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC Name(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(-c2noc(CCC(=O)Oc3ccc(Cl)cc3Br)n2)cc1
InChIInChI=1S/C18H14BrClN2O4/c1-24-13-5-2-11(3-6-13)18-21-16(26-22-18)8-9-17(23)25-15-7-4-12(20)10-14(15)19/h2-7,10H,8-9H2,1H3
InChIKeyXJOLGZVVOYXPDU-UHFFFAOYSA-N
XLogP4.70
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
2-(2-bromo-4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2986260
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16600759
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 86909262
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 55500294
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31066407
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33081665
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16595101

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 24594435) is (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1ccc(-c2noc(CCC(=O)Oc3ccc(Cl)cc3Br)n2)cc1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is XJOLGZVVOYXPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O4/c1-24-13-5-2-11(3-6-13)18-21-16(26-22-18)8-9-17(23)25-15-7-4-12(20)10-14(15)19/h2-7,10H,8-9H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 437.68 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 24594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).