methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate

C16H14F2N2O3 — CID 37471968

IUPACmethyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)11-4-2-3-5-14(11)19-9-15(21)20-10-6-7-12(17)13(18)8-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyJLCXRYBYFDMESR-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate

methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 37471968) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
PubChem CID37471968
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)11-4-2-3-5-14(11)19-9-15(21)20-10-6-7-12(17)13(18)8-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyJLCXRYBYFDMESR-UHFFFAOYSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075159
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987505
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
methyl 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 37472030
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543586
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955708
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-N-(4-fluorophenyl)benzamide
CID 9104019
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate (CID 37471968) is methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is JLCXRYBYFDMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-23-16(22)11-4-2-3-5-14(11)19-9-15(21)20-10-6-7-12(17)13(18)8-10/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 320.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 37471968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).