1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one

C19H17BrN2O3 — CID 167946886

IUPAC1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one
SMILESCCOc1ccc(Br)cc1-c1noc(-c2ccc(C(=O)CC)cc2)n1
InChIInChI=1S/C19H17BrN2O3/c1-3-16(23)12-5-7-13(8-6-12)19-21-18(22-25-19)15-11-14(20)9-10-17(15)24-4-2/h5-11H,3-4H2,1-2H3
InChIKeyJBDJFBIHYGFJQU-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.16
Rot. Bonds6

About 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one

1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one (PubChem CID 167946886) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one
PubChem CID167946886
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one
SMILESCCOc1ccc(Br)cc1-c1noc(-c2ccc(C(=O)CC)cc2)n1
InChIInChI=1S/C19H17BrN2O3/c1-3-16(23)12-5-7-13(8-6-12)19-21-18(22-25-19)15-11-14(20)9-10-17(15)24-4-2/h5-11H,3-4H2,1-2H3
InChIKeyJBDJFBIHYGFJQU-UHFFFAOYSA-N
XLogP5.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one with MolForge

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Related Compounds

5-(5-bromo-2-ethoxyphenyl)-3-methyl-1,2,4-oxadiazole
CID 175874246
4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 145103072
2-[4-bromo-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 11575105
3-(3-bromophenyl)-5-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 2231572
[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate
CID 144750230
CID 88937378
CID 88937378
2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010359
1-[4-(4-bromo-2-fluorophenyl)phenyl]propan-1-one
CID 822002
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one
CID 174631933
1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 82054209
5-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 115534543

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one (CID 167946886) is 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one is CCOc1ccc(Br)cc1-c1noc(-c2ccc(C(=O)CC)cc2)n1.
What is the InChIKey of 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one?
The InChIKey is JBDJFBIHYGFJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-3-16(23)12-5-7-13(8-6-12)19-21-18(22-25-19)15-11-14(20)9-10-17(15)24-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one?
1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one has a molecular weight of 401.26 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one is sourced from PubChem (CID 167946886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).