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

C18H14ClN2O4+ — CID 52912348

IUPAC4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H13ClN2O4/c1-24-15-9-7-14(8-10-15)21-17(18(23)25-20-21)16(22)11-4-12-2-5-13(19)6-3-12/h2-11H,1H3/p+1/b11-4+
InChIKeySKLFRSVAGPKMSL-NYYWCZLTSA-O
MW357.77 g/mol
LogP2.80
Rot. Bonds5

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

4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 52912348) has the molecular formula C18H14ClN2O4+ and a molecular weight of 357.77 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID52912348
Molecular FormulaC18H14ClN2O4+
Molecular Weight357.77 g/mol
Exact Mass357.06
IUPAC Name4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H13ClN2O4/c1-24-15-9-7-14(8-10-15)21-17(18(23)25-20-21)16(22)11-4-12-2-5-13(19)6-3-12/h2-11H,1H3/p+1/b11-4+
InChIKeySKLFRSVAGPKMSL-NYYWCZLTSA-O
XLogP2.80
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 52.80
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-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 11405907
3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one
CID 57325459
3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-2H-oxadiazol-3-ium-5-one
CID 13123967
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
7-chloro-3-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 67007557
N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53289563
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
CID 42650083

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 52912348) is 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is SKLFRSVAGPKMSL-NYYWCZLTSA-O. The full InChI is InChI=1S/C18H13ClN2O4/c1-24-15-9-7-14(8-10-15)21-17(18(23)25-20-21)16(22)11-4-12-2-5-13(19)6-3-12/h2-11H,1H3/p+1/b11-4+.
What are the key properties of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 357.77 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 52912348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).