[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H17FN2O4 — CID 7808333

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O4/c21-16-7-3-14(4-8-16)18(24)2-1-13-27-20(26)15-5-9-17(10-6-15)23-19(25)11-12-22/h3-10H,1-2,11,13H2,(H,23,25)
InChIKeyUIJRCGXPIHYIIT-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.50
Rot. Bonds8

About [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate

[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808333) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808333
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O4/c21-16-7-3-14(4-8-16)18(24)2-1-13-27-20(26)15-5-9-17(10-6-15)23-19(25)11-12-22/h3-10H,1-2,11,13H2,(H,23,25)
InChIKeyUIJRCGXPIHYIIT-UHFFFAOYSA-N
XLogP3.50
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
N-[4-[(2-cyanoacetyl)amino]phenyl]-4-fluorobenzamide
CID 108922462
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108795614
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 7808333) is [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is UIJRCGXPIHYIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-16-7-3-14(4-8-16)18(24)2-1-13-27-20(26)15-5-9-17(10-6-15)23-19(25)11-12-22/h3-10H,1-2,11,13H2,(H,23,25).
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate?
[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 368.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).