[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate

C21H15ClFNO4 — CID 4853195

IUPAC[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H15ClFNO4/c22-14-10-11-19(28-15-6-2-1-3-7-15)18(12-14)24-20(25)13-27-21(26)16-8-4-5-9-17(16)23/h1-12H,13H2,(H,24,25)
InChIKeyJUHSDDNELJZXFM-UHFFFAOYSA-N
MW399.81 g/mol
LogP5.07
Rot. Bonds6

About [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 4853195) has the molecular formula C21H15ClFNO4 and a molecular weight of 399.81 g/mol. Its IUPAC name is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID4853195
Molecular FormulaC21H15ClFNO4
Molecular Weight399.81 g/mol
Exact Mass399.07
IUPAC Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H15ClFNO4/c22-14-10-11-19(28-15-6-2-1-3-7-15)18(12-14)24-20(25)13-27-21(26)16-8-4-5-9-17(16)23/h1-12H,13H2,(H,24,25)
InChIKeyJUHSDDNELJZXFM-UHFFFAOYSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.81
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 4802995
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2438464
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498559
[2-(2-chloroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619875
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033
N-(5-chloro-2-phenoxyphenyl)-2-(2-propoxyphenoxy)acetamide
CID 18277509
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619913

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate (CID 4853195) is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate is O=C(COC(=O)c1ccccc1F)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is JUHSDDNELJZXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4/c22-14-10-11-19(28-15-6-2-1-3-7-15)18(12-14)24-20(25)13-27-21(26)16-8-4-5-9-17(16)23/h1-12H,13H2,(H,24,25).
What are the key properties of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate?
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 399.81 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 4853195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).