2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one

C25H21N3O2 — CID 58543377

IUPAC2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one
SMILESCc1cccc(-c2nnc(C(Cc3ccccc3)N3Cc4ccccc4C3=O)o2)c1
InChIInChI=1S/C25H21N3O2/c1-17-8-7-12-19(14-17)23-26-27-24(30-23)22(15-18-9-3-2-4-10-18)28-16-20-11-5-6-13-21(20)25(28)29/h2-14,22H,15-16H2,1H3
InChIKeyWRLPUKJUTNDFNG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.98
Rot. Bonds5

About 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one

2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one (PubChem CID 58543377) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one
PubChem CID58543377
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one
SMILESCc1cccc(-c2nnc(C(Cc3ccccc3)N3Cc4ccccc4C3=O)o2)c1
InChIInChI=1S/C25H21N3O2/c1-17-8-7-12-19(14-17)23-26-27-24(30-23)22(15-18-9-3-2-4-10-18)28-16-20-11-5-6-13-21(20)25(28)29/h2-14,22H,15-16H2,1H3
InChIKeyWRLPUKJUTNDFNG-UHFFFAOYSA-N
XLogP4.98
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one (CID 58543377) is 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one is Cc1cccc(-c2nnc(C(Cc3ccccc3)N3Cc4ccccc4C3=O)o2)c1.
What is the InChIKey of 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one?
The InChIKey is WRLPUKJUTNDFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-8-7-12-19(14-17)23-26-27-24(30-23)22(15-18-9-3-2-4-10-18)28-16-20-11-5-6-13-21(20)25(28)29/h2-14,22H,15-16H2,1H3.
What are the key properties of 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one?
2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 58543377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).