(4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

C18H13BrClFN2O3 — CID 38901100

IUPAC(4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H13BrClFN2O3/c19-12-6-9-15(14(20)10-12)25-17(24)3-1-2-16-22-18(23-26-16)11-4-7-13(21)8-5-11/h4-10H,1-3H2
InChIKeySQMFMJZIMOLEGF-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.22
Rot. Bonds6

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

(4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 38901100) has the molecular formula C18H13BrClFN2O3 and a molecular weight of 439.67 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID38901100
Molecular FormulaC18H13BrClFN2O3
Molecular Weight439.67 g/mol
Exact Mass437.98
IUPAC Name(4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H13BrClFN2O3/c19-12-6-9-15(14(20)10-12)25-17(24)3-1-2-16-22-18(23-26-16)11-4-7-13(21)8-5-11/h4-10H,1-3H2
InChIKeySQMFMJZIMOLEGF-UHFFFAOYSA-N
XLogP5.22
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55906165
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
N-(3-chloro-4-propan-2-yloxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46398943
(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24594435
(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 55684802
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
N-(4-bromo-2-chlorophenyl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26705874
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
N-(4-bromo-2-chlorophenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55512552
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659144
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 38901100) is (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is O=C(CCCc1nc(-c2ccc(F)cc2)no1)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is SQMFMJZIMOLEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN2O3/c19-12-6-9-15(14(20)10-12)25-17(24)3-1-2-16-22-18(23-26-16)11-4-7-13(21)8-5-11/h4-10H,1-3H2.
What are the key properties of (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
(4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 439.67 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 38901100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).