methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate

C16H13FN2O4 — CID 44999647

IUPACmethyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FN2O4/c1-23-16(22)10-2-6-12(7-3-10)18-14(20)15(21)19-13-8-4-11(17)5-9-13/h2-9H,1H3,(H,18,20)(H,19,21)
InChIKeyZEKVVTAGMXLUQI-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.19
Rot. Bonds3

About methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate

methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 44999647) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
PubChem CID44999647
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FN2O4/c1-23-16(22)10-2-6-12(7-3-10)18-14(20)15(21)19-13-8-4-11(17)5-9-13/h2-9H,1H3,(H,18,20)(H,19,21)
InChIKeyZEKVVTAGMXLUQI-UHFFFAOYSA-N
XLogP2.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
CID 170307924
CID 170307924
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
N-(4-carbamoylphenyl)-N'-(4-fluorophenyl)oxamide
CID 45001370
methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198978

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate (CID 44999647) is methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is ZEKVVTAGMXLUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-23-16(22)10-2-6-12(7-3-10)18-14(20)15(21)19-13-8-4-11(17)5-9-13/h2-9H,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 316.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 44999647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).