4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile

C22H21FN2O2 — CID 70162171

IUPAC4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2ccc(OC/C=C/CNCC3CC3)c(F)c2)cc1
InChIInChI=1S/C22H21FN2O2/c23-20-13-19(22(26)18-7-5-16(14-24)6-8-18)9-10-21(20)27-12-2-1-11-25-15-17-3-4-17/h1-2,5-10,13,17,25H,3-4,11-12,15H2/b2-1+
InChIKeyGCXORNOCWAHQAO-OWOJBTEDSA-N
MW364.42 g/mol
LogP3.86
Rot. Bonds9

About 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile

4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile (PubChem CID 70162171) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile
PubChem CID70162171
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2ccc(OC/C=C/CNCC3CC3)c(F)c2)cc1
InChIInChI=1S/C22H21FN2O2/c23-20-13-19(22(26)18-7-5-16(14-24)6-8-18)9-10-21(20)27-12-2-1-11-25-15-17-3-4-17/h1-2,5-10,13,17,25H,3-4,11-12,15H2/b2-1+
InChIKeyGCXORNOCWAHQAO-OWOJBTEDSA-N
XLogP3.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile
CID 140978700
4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide
CID 18434318
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
CID 155087139
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465
4-[(2-fluoro-4-formylphenoxy)methyl]benzonitrile
CID 113338138
3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile
CID 43657498
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile (CID 70162171) is 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile is N#Cc1ccc(C(=O)c2ccc(OC/C=C/CNCC3CC3)c(F)c2)cc1.
What is the InChIKey of 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile?
The InChIKey is GCXORNOCWAHQAO-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-20-13-19(22(26)18-7-5-16(14-24)6-8-18)9-10-21(20)27-12-2-1-11-25-15-17-3-4-17/h1-2,5-10,13,17,25H,3-4,11-12,15H2/b2-1+.
What are the key properties of 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile?
4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile has a molecular weight of 364.42 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile is sourced from PubChem (CID 70162171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).