2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole

C28H30ClN3O2 — CID 143081386

IUPAC2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCC(C)C1CCN(c2ccc(-c3nnc(-c4cc(-c5ccc(Cl)cc5)oc4C)o3)cc2)C1
InChIInChI=1S/C28H30ClN3O2/c1-4-5-18(2)22-14-15-32(17-22)24-12-8-21(9-13-24)27-30-31-28(34-27)25-16-26(33-19(25)3)20-6-10-23(29)11-7-20/h6-13,16,18,22H,4-5,14-15,17H2,1-3H3
InChIKeyONHJXDWXNFEKNS-UHFFFAOYSA-N
MW476.02 g/mol
LogP7.89
Rot. Bonds7

About 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole

2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 143081386) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole
PubChem CID143081386
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCC(C)C1CCN(c2ccc(-c3nnc(-c4cc(-c5ccc(Cl)cc5)oc4C)o3)cc2)C1
InChIInChI=1S/C28H30ClN3O2/c1-4-5-18(2)22-14-15-32(17-22)24-12-8-21(9-13-24)27-30-31-28(34-27)25-16-26(33-19(25)3)20-6-10-23(29)11-7-20/h6-13,16,18,22H,4-5,14-15,17H2,1-3H3
InChIKeyONHJXDWXNFEKNS-UHFFFAOYSA-N
XLogP7.89
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole (CID 143081386) is 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole is CCCC(C)C1CCN(c2ccc(-c3nnc(-c4cc(-c5ccc(Cl)cc5)oc4C)o3)cc2)C1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is ONHJXDWXNFEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-4-5-18(2)22-14-15-32(17-22)24-12-8-21(9-13-24)27-30-31-28(34-27)25-16-26(33-19(25)3)20-6-10-23(29)11-7-20/h6-13,16,18,22H,4-5,14-15,17H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole?
2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 476.02 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-5-[4-(3-pentan-2-ylpyrrolidin-1-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 143081386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).