1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C20H15ClFN3O5 — CID 55529878

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(-c2noc(C(C)OC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C20H15ClFN3O5/c1-11-3-6-14(10-16(11)22)19-23-20(30-24-19)12(2)29-18(26)8-5-13-4-7-15(21)17(9-13)25(27)28/h3-10,12H,1-2H3/b8-5+
InChIKeyIRUCNJLPZIKUPA-VMPITWQZSA-N
MW431.81 g/mol
LogP5.06
Rot. Bonds6

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 55529878) has the molecular formula C20H15ClFN3O5 and a molecular weight of 431.81 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID55529878
Molecular FormulaC20H15ClFN3O5
Molecular Weight431.81 g/mol
Exact Mass431.07
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(-c2noc(C(C)OC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C20H15ClFN3O5/c1-11-3-6-14(10-16(11)22)19-23-20(30-24-19)12(2)29-18(26)8-5-13-4-7-15(21)17(9-13)25(27)28/h3-10,12H,1-2H3/b8-5+
InChIKeyIRUCNJLPZIKUPA-VMPITWQZSA-N
XLogP5.06
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 55529878) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is Cc1ccc(-c2noc(C(C)OC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is IRUCNJLPZIKUPA-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15ClFN3O5/c1-11-3-6-14(10-16(11)22)19-23-20(30-24-19)12(2)29-18(26)8-5-13-4-7-15(21)17(9-13)25(27)28/h3-10,12H,1-2H3/b8-5+.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 431.81 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 55529878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).