[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone

C21H26FNO3 — CID 14751319

IUPAC[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
SMILESCN(CCO)Cc1cc(C(=O)c2ccccc2F)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H26FNO3/c1-21(2,3)17-12-14(19(25)16-7-5-6-8-18(16)22)11-15(20(17)26)13-23(4)9-10-24/h5-8,11-12,24,26H,9-10,13H2,1-4H3
InChIKeySZGWEVWTMXULFV-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.48
Rot. Bonds6

About [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone

[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone (PubChem CID 14751319) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
PubChem CID14751319
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
SMILESCN(CCO)Cc1cc(C(=O)c2ccccc2F)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H26FNO3/c1-21(2,3)17-12-14(19(25)16-7-5-6-8-18(16)22)11-15(20(17)26)13-23(4)9-10-24/h5-8,11-12,24,26H,9-10,13H2,1-4H3
InChIKeySZGWEVWTMXULFV-UHFFFAOYSA-N
XLogP3.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone 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 [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone?
The IUPAC name of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone (CID 14751319) is [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone?
The canonical SMILES for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone is CN(CCO)Cc1cc(C(=O)c2ccccc2F)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone?
The InChIKey is SZGWEVWTMXULFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-21(2,3)17-12-14(19(25)16-7-5-6-8-18(16)22)11-15(20(17)26)13-23(4)9-10-24/h5-8,11-12,24,26H,9-10,13H2,1-4H3.
What are the key properties of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone?
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone has a molecular weight of 359.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 14751319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).