2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole

C28H29N3O2 — CID 143081360

IUPAC2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole
SMILESC/C=C(/C)C1CCN(c2ccc(-c3nnc(Cc4cc(-c5ccccc5)oc4C)o3)cc2)C1
InChIInChI=1S/C28H29N3O2/c1-4-19(2)23-14-15-31(18-23)25-12-10-22(11-13-25)28-30-29-27(33-28)17-24-16-26(32-20(24)3)21-8-6-5-7-9-21/h4-13,16,23H,14-15,17-18H2,1-3H3/b19-4-
InChIKeyOHYHQMNQAIYLCS-PVOVUMCXSA-N
MW439.56 g/mol
LogP6.69
Rot. Bonds6

About 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole

2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole (PubChem CID 143081360) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole
PubChem CID143081360
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole
SMILESC/C=C(/C)C1CCN(c2ccc(-c3nnc(Cc4cc(-c5ccccc5)oc4C)o3)cc2)C1
InChIInChI=1S/C28H29N3O2/c1-4-19(2)23-14-15-31(18-23)25-12-10-22(11-13-25)28-30-29-27(33-28)17-24-16-26(32-20(24)3)21-8-6-5-7-9-21/h4-13,16,23H,14-15,17-18H2,1-3H3/b19-4-
InChIKeyOHYHQMNQAIYLCS-PVOVUMCXSA-N
XLogP6.69
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole (CID 143081360) is 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole is C/C=C(/C)C1CCN(c2ccc(-c3nnc(Cc4cc(-c5ccccc5)oc4C)o3)cc2)C1.
What is the InChIKey of 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is OHYHQMNQAIYLCS-PVOVUMCXSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-4-19(2)23-14-15-31(18-23)25-12-10-22(11-13-25)28-30-29-27(33-28)17-24-16-26(32-20(24)3)21-8-6-5-7-9-21/h4-13,16,23H,14-15,17-18H2,1-3H3/b19-4-.
What are the key properties of 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole?
2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 439.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(Z)-but-2-en-2-yl]pyrrolidin-1-yl]phenyl]-5-[(2-methyl-5-phenylfuran-3-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 143081360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).