methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate

C18H16ClFN2O4 — CID 108985259

IUPACmethyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)NCCc2ccccc2F)c1
InChIInChI=1S/C18H16ClFN2O4/c1-26-18(25)12-6-7-13(19)15(10-12)22-17(24)16(23)21-9-8-11-4-2-3-5-14(11)20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24)
InChIKeyLROLPXHJMVGKHG-UHFFFAOYSA-N
MW378.79 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate

methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 108985259) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID108985259
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Namemethyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)NCCc2ccccc2F)c1
InChIInChI=1S/C18H16ClFN2O4/c1-26-18(25)12-6-7-13(19)15(10-12)22-17(24)16(23)21-9-8-11-4-2-3-5-14(11)20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24)
InChIKeyLROLPXHJMVGKHG-UHFFFAOYSA-N
XLogP2.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985257
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
N-[2-(2-fluorophenyl)ethyl]-N'-(2,3,4-trifluorophenyl)oxamide
CID 108985301
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(2,6-difluoroanilino)acetyl]amino]benzoate
CID 109010264
N'-(2,6-difluorophenyl)-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985302
methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987118
methyl 4-chloro-3-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109025317
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate (CID 108985259) is methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(=O)NCCc2ccccc2F)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is LROLPXHJMVGKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-26-18(25)12-6-7-13(19)15(10-12)22-17(24)16(23)21-9-8-11-4-2-3-5-14(11)20/h2-7,10H,8-9H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 378.79 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108985259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).