2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile

C25H22FN3O3 — CID 129138009

IUPAC2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile
SMILESCc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F
InChIInChI=1S/C25H22FN3O3/c1-16-18(20-5-2-3-8-21(20)26)6-4-7-19(16)25-29-22-13-17(15-28-10-11-30)23(31-12-9-27)14-24(22)32-25/h2-8,13-14,28,30H,10-12,15H2,1H3
InChIKeyDXVDOQLHOJBECW-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.59
Rot. Bonds8

About 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile

2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile (PubChem CID 129138009) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile
PubChem CID129138009
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile
SMILESCc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F
InChIInChI=1S/C25H22FN3O3/c1-16-18(20-5-2-3-8-21(20)26)6-4-7-19(16)25-29-22-13-17(15-28-10-11-30)23(31-12-9-27)14-24(22)32-25/h2-8,13-14,28,30H,10-12,15H2,1H3
InChIKeyDXVDOQLHOJBECW-UHFFFAOYSA-N
XLogP4.59
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile 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-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile (CID 129138009) is 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile is Cc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F.
What is the InChIKey of 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile?
The InChIKey is DXVDOQLHOJBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-16-18(20-5-2-3-8-21(20)26)6-4-7-19(16)25-29-22-13-17(15-28-10-11-30)23(31-12-9-27)14-24(22)32-25/h2-8,13-14,28,30H,10-12,15H2,1H3.
What are the key properties of 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile?
2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile has a molecular weight of 431.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-fluorophenyl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-6-yl]oxy]acetonitrile is sourced from PubChem (CID 129138009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).