3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one

C18H15N2O4+ — CID 13123967

IUPAC3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-[n+]3cc(=O)o[nH]3)cc2)cc1
InChIInChI=1S/C18H14N2O4/c1-23-16-9-2-13(3-10-16)4-11-17(21)14-5-7-15(8-6-14)20-12-18(22)24-19-20/h2-12H,1H3/p+1/b11-4+
InChIKeyVVMUVBVQCUBJLF-NYYWCZLTSA-O
MW323.33 g/mol
LogP2.15
Rot. Bonds5

About 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one

3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 13123967) has the molecular formula C18H15N2O4+ and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one
PubChem CID13123967
Molecular FormulaC18H15N2O4+
Molecular Weight323.33 g/mol
Exact Mass323.10
IUPAC Name3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-[n+]3cc(=O)o[nH]3)cc2)cc1
InChIInChI=1S/C18H14N2O4/c1-23-16-9-2-13(3-10-16)4-11-17(21)14-5-7-15(8-6-14)20-12-18(22)24-19-20/h2-12H,1H3/p+1/b11-4+
InChIKeyVVMUVBVQCUBJLF-NYYWCZLTSA-O
XLogP2.15
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 52912348
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
CID 45048309
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
CID 139199692
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one (CID 13123967) is 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one is COc1ccc(/C=C/C(=O)c2ccc(-[n+]3cc(=O)o[nH]3)cc2)cc1.
What is the InChIKey of 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is VVMUVBVQCUBJLF-NYYWCZLTSA-O. The full InChI is InChI=1S/C18H14N2O4/c1-23-16-9-2-13(3-10-16)4-11-17(21)14-5-7-15(8-6-14)20-12-18(22)24-19-20/h2-12H,1H3/p+1/b11-4+.
What are the key properties of 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one?
3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 323.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 13123967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).