[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C19H15BrN2O3 — CID 7628369

IUPAC[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(Br)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H15BrN2O3/c1-13(18-21-22-19(25-18)15-7-3-2-4-8-15)24-17(23)11-10-14-6-5-9-16(20)12-14/h2-13H,1H3/b11-10+/t13-/m1/s1
InChIKeyBWRSTRFQNQIXHO-OCHBPSSRSA-N
MW399.24 g/mol
LogP4.82
Rot. Bonds5

About [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7628369) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7628369
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(Br)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H15BrN2O3/c1-13(18-21-22-19(25-18)15-7-3-2-4-8-15)24-17(23)11-10-14-6-5-9-16(20)12-14/h2-13H,1H3/b11-10+/t13-/m1/s1
InChIKeyBWRSTRFQNQIXHO-OCHBPSSRSA-N
XLogP4.82
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7604148
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 9061001
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9061162
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287607
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630427
methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 55384317
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7630019
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286153
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 9061130
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 18231021
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736486

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7628369) is [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc(Br)c1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is BWRSTRFQNQIXHO-OCHBPSSRSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-13(18-21-22-19(25-18)15-7-3-2-4-8-15)24-17(23)11-10-14-6-5-9-16(20)12-14/h2-13H,1H3/b11-10+/t13-/m1/s1.
What are the key properties of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 399.24 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7628369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).