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

C19H16ClFN3O3+ — CID 57325459

IUPAC3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2c(=O)o[nH][n+]2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H15ClFN3O3/c1-23(2)13-6-3-12(4-7-13)5-10-17(25)18-19(26)27-22-24(18)14-8-9-16(21)15(20)11-14/h3-11H,1-2H3/p+1/b10-5+
InChIKeyGXPPBUNJWCAONV-BJMVGYQFSA-O
MW388.81 g/mol
LogP3.00
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 57325459) has the molecular formula C19H16ClFN3O3+ and a molecular weight of 388.81 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one
PubChem CID57325459
Molecular FormulaC19H16ClFN3O3+
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2c(=O)o[nH][n+]2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H15ClFN3O3/c1-23(2)13-6-3-12(4-7-13)5-10-17(25)18-19(26)27-22-24(18)14-8-9-16(21)15(20)11-14/h3-11H,1-2H3/p+1/b10-5+
InChIKeyGXPPBUNJWCAONV-BJMVGYQFSA-O
XLogP3.00
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 52912348
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 45028715
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
N-(3-chloro-4-fluorophenyl)-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxypropanamide
CID 24511891
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151
(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 25023288
(E)-N-[1-(4-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 110440837
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11487096
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one (CID 57325459) is 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one is CN(C)c1ccc(/C=C/C(=O)c2c(=O)o[nH][n+]2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is GXPPBUNJWCAONV-BJMVGYQFSA-O. The full InChI is InChI=1S/C19H15ClFN3O3/c1-23(2)13-6-3-12(4-7-13)5-10-17(25)18-19(26)27-22-24(18)14-8-9-16(21)15(20)11-14/h3-11H,1-2H3/p+1/b10-5+.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one?
3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 388.81 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 57325459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).