3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid

C14H13BrN2O4 — CID 76983069

IUPAC3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1nc(COc2ccc(C=CC(=O)O)cc2Br)no1
InChIInChI=1S/C14H13BrN2O4/c1-2-13-16-12(17-21-13)8-20-11-5-3-9(7-10(11)15)4-6-14(18)19/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyYAVGSIPNYZSVNQ-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.07
Rot. Bonds6

About 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid

3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 76983069) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID76983069
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1nc(COc2ccc(C=CC(=O)O)cc2Br)no1
InChIInChI=1S/C14H13BrN2O4/c1-2-13-16-12(17-21-13)8-20-11-5-3-9(7-10(11)15)4-6-14(18)19/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyYAVGSIPNYZSVNQ-UHFFFAOYSA-N
XLogP3.07
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122
3-[(2-bromo-4-methylphenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 54959293
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
3-[2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 76905301
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid (CID 76983069) is 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid is CCc1nc(COc2ccc(C=CC(=O)O)cc2Br)no1.
What is the InChIKey of 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is YAVGSIPNYZSVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-2-13-16-12(17-21-13)8-20-11-5-3-9(7-10(11)15)4-6-14(18)19/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 353.17 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76983069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).