butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate

C20H21FN2O3 — CID 108904294

IUPACbutyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccccc1F
InChIInChI=1S/C20H21FN2O3/c1-2-3-14-26-19(24)16-9-5-7-11-18(16)23-20(25)22-13-12-15-8-4-6-10-17(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,25)/b13-12+
InChIKeyMBSWHIOKEILLLF-OUKQBFOZSA-N
MW356.40 g/mol
LogP4.57
Rot. Bonds7

About butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate

butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate (PubChem CID 108904294) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate
PubChem CID108904294
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namebutyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccccc1F
InChIInChI=1S/C20H21FN2O3/c1-2-3-14-26-19(24)16-9-5-7-11-18(16)23-20(25)22-13-12-15-8-4-6-10-17(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,25)/b13-12+
InChIKeyMBSWHIOKEILLLF-OUKQBFOZSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904666
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
1-(2-butan-2-ylphenyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904492
1-(2-chlorophenyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904209
1-(2,3-dimethylphenyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904298
1-ethyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904341
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-amino-3-fluorobenzoate
CID 80502132
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108904260
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate
CID 108908681

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate?
The IUPAC name of butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate (CID 108904294) is butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate?
The canonical SMILES for butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccccc1F.
What is the InChIKey of butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate?
The InChIKey is MBSWHIOKEILLLF-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-2-3-14-26-19(24)16-9-5-7-11-18(16)23-20(25)22-13-12-15-8-4-6-10-17(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,25)/b13-12+.
What are the key properties of butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate?
butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate has a molecular weight of 356.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108904294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).