ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate

C14H11ClFN3O4 — CID 58941780

IUPACethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nonc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O4/c1-2-22-12(20)6-5-11-13(19-23-18-11)14(21)17-8-3-4-10(16)9(15)7-8/h3-7H,2H2,1H3,(H,17,21)/b6-5+
InChIKeyJKGURGYNQFCHPH-AATRIKPKSA-N
MW339.71 g/mol
LogP2.69
Rot. Bonds5

About ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate

ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate (PubChem CID 58941780) has the molecular formula C14H11ClFN3O4 and a molecular weight of 339.71 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate
PubChem CID58941780
Molecular FormulaC14H11ClFN3O4
Molecular Weight339.71 g/mol
Exact Mass339.04
IUPAC Nameethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nonc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O4/c1-2-22-12(20)6-5-11-13(19-23-18-11)14(21)17-8-3-4-10(16)9(15)7-8/h3-7H,2H2,1H3,(H,17,21)/b6-5+
InChIKeyJKGURGYNQFCHPH-AATRIKPKSA-N
XLogP2.69
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-formyl-1,2,5-oxadiazole-3-carboxamide
CID 58941813
N-(3-chloro-4-fluorophenyl)-4-propyl-1,2,5-oxadiazole-3-carboxamide
CID 123163762
N-(3-chloro-4-fluorophenyl)-4-(2-methoxyethyl)-1,2,5-oxadiazole-3-carboxamide
CID 58941929
ethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylate
CID 23633120
ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
N-(3-chloro-4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859321
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
1-N-(3-chloro-4-fluorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050037
N-(3-chloro-4-fluorophenyl)-5-propyl-1,2-oxazole-3-carboxamide
CID 22427594
N-(3-chloro-4-fluorophenyl)-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108955334

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate (CID 58941780) is ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1nonc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate?
The InChIKey is JKGURGYNQFCHPH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11ClFN3O4/c1-2-22-12(20)6-5-11-13(19-23-18-11)14(21)17-8-3-4-10(16)9(15)7-8/h3-7H,2H2,1H3,(H,17,21)/b6-5+.
What are the key properties of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate?
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate has a molecular weight of 339.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate is sourced from PubChem (CID 58941780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).