2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol

C22H23F2N3O4 — CID 78821365

IUPAC2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1nc(-c2ccccc2OC(F)F)no1)CC1CCCO1
InChIInChI=1S/C22H23F2N3O4/c23-22(24)30-19-10-4-2-8-17(19)21-25-20(31-26-21)14-27(13-16-7-5-11-29-16)12-15-6-1-3-9-18(15)28/h1-4,6,8-10,16,22,28H,5,7,11-14H2
InChIKeyDPVZQPAPEZRYRF-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.22
Rot. Bonds9

About 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol

2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol (PubChem CID 78821365) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
PubChem CID78821365
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1nc(-c2ccccc2OC(F)F)no1)CC1CCCO1
InChIInChI=1S/C22H23F2N3O4/c23-22(24)30-19-10-4-2-8-17(19)21-25-20(31-26-21)14-27(13-16-7-5-11-29-16)12-15-6-1-3-9-18(15)28/h1-4,6,8-10,16,22,28H,5,7,11-14H2
InChIKeyDPVZQPAPEZRYRF-UHFFFAOYSA-N
XLogP4.22
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol (CID 78821365) is 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(Cc1nc(-c2ccccc2OC(F)F)no1)CC1CCCO1.
What is the InChIKey of 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is DPVZQPAPEZRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c23-22(24)30-19-10-4-2-8-17(19)21-25-20(31-26-21)14-27(13-16-7-5-11-29-16)12-15-6-1-3-9-18(15)28/h1-4,6,8-10,16,22,28H,5,7,11-14H2.
What are the key properties of 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol?
2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 431.44 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 78821365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).