methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate

C17H14F2N2O4 — CID 108956359

IUPACmethyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H14F2N2O4/c1-25-17(24)10-3-2-4-11(7-10)20-15(22)9-16(23)21-12-5-6-13(18)14(19)8-12/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyOCXWEVQAJNXERV-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.72
Rot. Bonds5

About methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108956359) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108956359
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC Namemethyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H14F2N2O4/c1-25-17(24)10-3-2-4-11(7-10)20-15(22)9-16(23)21-12-5-6-13(18)14(19)8-12/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyOCXWEVQAJNXERV-UHFFFAOYSA-N
XLogP2.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
N-(3,4-difluorophenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956092
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate (CID 108956359) is methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is OCXWEVQAJNXERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4/c1-25-17(24)10-3-2-4-11(7-10)20-15(22)9-16(23)21-12-5-6-13(18)14(19)8-12/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 348.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).