butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

C22H22FNO5 — CID 7767166

IUPACbutyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FNO5/c1-2-3-14-28-22(27)17-7-11-19(12-8-17)24-20(25)15-29-21(26)13-6-16-4-9-18(23)10-5-16/h4-13H,2-3,14-15H2,1H3,(H,24,25)/b13-6+
InChIKeyHVQSHHSJGGTQHO-AWNIVKPZSA-N
MW399.42 g/mol
LogP3.98
Rot. Bonds9

About butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 7767166) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID7767166
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Namebutyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FNO5/c1-2-3-14-28-22(27)17-7-11-19(12-8-17)24-20(25)15-29-21(26)13-6-16-4-9-18(23)10-5-16/h4-13H,2-3,14-15H2,1H3,(H,24,25)/b13-6+
InChIKeyHVQSHHSJGGTQHO-AWNIVKPZSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]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-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663906
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 7767166) is butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is HVQSHHSJGGTQHO-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-2-3-14-28-22(27)17-7-11-19(12-8-17)24-20(25)15-29-21(26)13-6-16-4-9-18(23)10-5-16/h4-13H,2-3,14-15H2,1H3,(H,24,25)/b13-6+.
What are the key properties of butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 399.42 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7767166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).