ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate

C17H16ClFN2O3 — CID 9099668

IUPACethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CNc1ccc(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O3/c1-2-24-17(23)12-5-3-4-6-14(12)21-16(22)10-20-15-8-7-11(18)9-13(15)19/h3-9,20H,2,10H2,1H3,(H,21,22)
InChIKeyXXBOKUNUVBAOJH-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate

ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate (PubChem CID 9099668) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate
PubChem CID9099668
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Nameethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CNc1ccc(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O3/c1-2-24-17(23)12-5-3-4-6-14(12)21-16(22)10-20-15-8-7-11(18)9-13(15)19/h3-9,20H,2,10H2,1H3,(H,21,22)
InChIKeyXXBOKUNUVBAOJH-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

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CID 26507234
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
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ethyl 2-[[2-(2-chloro-4-methylanilino)acetyl]amino]benzoate
CID 9099399
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate
CID 31767371
methyl 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 37472030
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
ethyl 2-(propanoylamino)benzoate
CID 4190428
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2353347
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
2-(2-acetylanilino)-N-(5-chloro-2-fluorophenyl)acetamide
CID 46633480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate (CID 9099668) is ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CNc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate?
The InChIKey is XXBOKUNUVBAOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-2-24-17(23)12-5-3-4-6-14(12)21-16(22)10-20-15-8-7-11(18)9-13(15)19/h3-9,20H,2,10H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]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 ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 9099668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).