[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

C22H19N3O4 — CID 134012112

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCc1nc(-c2ccc(OC(=O)/C=C/c3ccc(N4CCCC4=O)cc3)cc2)no1
InChIInChI=1S/C22H19N3O4/c1-15-23-22(24-29-15)17-7-11-19(12-8-17)28-21(27)13-6-16-4-9-18(10-5-16)25-14-2-3-20(25)26/h4-13H,2-3,14H2,1H3/b13-6+
InChIKeyJRYHSPBHJWIAML-AWNIVKPZSA-N
MW389.41 g/mol
LogP3.79
Rot. Bonds5

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 134012112) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID134012112
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCc1nc(-c2ccc(OC(=O)/C=C/c3ccc(N4CCCC4=O)cc3)cc2)no1
InChIInChI=1S/C22H19N3O4/c1-15-23-22(24-29-15)17-7-11-19(12-8-17)28-21(27)13-6-16-4-9-18(10-5-16)25-14-2-3-20(25)26/h4-13H,2-3,14H2,1H3/b13-6+
InChIKeyJRYHSPBHJWIAML-AWNIVKPZSA-N
XLogP3.79
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (CID 134012112) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is Cc1nc(-c2ccc(OC(=O)/C=C/c3ccc(N4CCCC4=O)cc3)cc2)no1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is JRYHSPBHJWIAML-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-15-23-22(24-29-15)17-7-11-19(12-8-17)28-21(27)13-6-16-4-9-18(10-5-16)25-14-2-3-20(25)26/h4-13H,2-3,14H2,1H3/b13-6+.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 134012112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).