methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate

C17H16ClFN2O3 — CID 109037585

IUPACmethyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNc2ccccc2F)c1
InChIInChI=1S/C17H16ClFN2O3/c1-24-17(23)11-6-7-12(18)15(10-11)21-16(22)8-9-20-14-5-3-2-4-13(14)19/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyNMJFCWIJACHLQZ-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.71
Rot. Bonds6

About methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate

methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate (PubChem CID 109037585) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
PubChem CID109037585
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Namemethyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNc2ccccc2F)c1
InChIInChI=1S/C17H16ClFN2O3/c1-24-17(23)11-6-7-12(18)15(10-11)21-16(22)8-9-20-14-5-3-2-4-13(14)19/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyNMJFCWIJACHLQZ-UHFFFAOYSA-N
XLogP3.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
methyl 4-chloro-3-[[2-(2,6-difluoroanilino)acetyl]amino]benzoate
CID 109010264
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate
CID 109036674
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
3-[2-chloro-5-(trifluoromethyl)anilino]-N-(2-fluorophenyl)propanamide
CID 109037505

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate (CID 109037585) is methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCNc2ccccc2F)c1.
What is the InChIKey of methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate?
The InChIKey is NMJFCWIJACHLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-24-17(23)11-6-7-12(18)15(10-11)21-16(22)8-9-20-14-5-3-2-4-13(14)19/h2-7,10,20H,8-9H2,1H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate?
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate has a molecular weight of 350.78 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate is sourced from PubChem (CID 109037585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).