2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate

C21H22FNO4 — CID 108795614

IUPAC2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO4/c1-14(2)13-27-21(26)16-5-9-18(10-6-16)23-20(25)12-11-19(24)15-3-7-17(22)8-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,25)
InChIKeyZSFAXVIABFURRA-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.24
Rot. Bonds8

About 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate

2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate (PubChem CID 108795614) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
PubChem CID108795614
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO4/c1-14(2)13-27-21(26)16-5-9-18(10-6-16)23-20(25)12-11-19(24)15-3-7-17(22)8-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,25)
InChIKeyZSFAXVIABFURRA-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate 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-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)-4-oxobutanamide
CID 51186783
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
4-(4-fluorophenyl)-4-oxo-N-(4-sulfamoylphenyl)butanamide
CID 4850003
N-(4-anilinophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 46467442
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
propan-2-yl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 26716884
N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9165788
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate (CID 108795614) is 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is ZSFAXVIABFURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-14(2)13-27-21(26)16-5-9-18(10-6-16)23-20(25)12-11-19(24)15-3-7-17(22)8-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,25).
What are the key properties of 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate?
2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 371.41 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 108795614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).