[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate

C16H12ClFINO3 — CID 16521739

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
SMILESCC(OC(=O)c1ccccc1I)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H12ClFINO3/c1-9(23-16(22)11-4-2-3-5-13(11)19)15(21)20-14-7-6-10(18)8-12(14)17/h2-9H,1H3,(H,20,21)
InChIKeyJVMQGBIKVGMSAX-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.27
Rot. Bonds4

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate (PubChem CID 16521739) has the molecular formula C16H12ClFINO3 and a molecular weight of 447.63 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
PubChem CID16521739
Molecular FormulaC16H12ClFINO3
Molecular Weight447.63 g/mol
Exact Mass446.95
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
SMILESCC(OC(=O)c1ccccc1I)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H12ClFINO3/c1-9(23-16(22)11-4-2-3-5-13(11)19)15(21)20-14-7-6-10(18)8-12(14)17/h2-9H,1H3,(H,20,21)
InChIKeyJVMQGBIKVGMSAX-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55385400
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856291
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785519
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802880
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539374
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate (CID 16521739) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate is CC(OC(=O)c1ccccc1I)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate?
The InChIKey is JVMQGBIKVGMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFINO3/c1-9(23-16(22)11-4-2-3-5-13(11)19)15(21)20-14-7-6-10(18)8-12(14)17/h2-9H,1H3,(H,20,21).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate has a molecular weight of 447.63 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate is sourced from PubChem (CID 16521739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).