methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate

C16H14FIN2O3 — CID 31418792

IUPACmethyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCC(=O)Nc2ccccc2I)c1
InChIInChI=1S/C16H14FIN2O3/c1-23-16(22)10-6-7-11(17)14(8-10)19-9-15(21)20-13-5-3-2-4-12(13)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyUTUASNDAFYHPAX-UHFFFAOYSA-N
MW428.20 g/mol
LogP3.27
Rot. Bonds5

About methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate

methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate (PubChem CID 31418792) has the molecular formula C16H14FIN2O3 and a molecular weight of 428.20 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
PubChem CID31418792
Molecular FormulaC16H14FIN2O3
Molecular Weight428.20 g/mol
Exact Mass428.00
IUPAC Namemethyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCC(=O)Nc2ccccc2I)c1
InChIInChI=1S/C16H14FIN2O3/c1-23-16(22)10-6-7-11(17)14(8-10)19-9-15(21)20-13-5-3-2-4-12(13)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyUTUASNDAFYHPAX-UHFFFAOYSA-N
XLogP3.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 31418743
methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 86930911
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
methyl 3-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 86922278
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
methyl 4-chloro-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009027
methyl 4-chloro-3-[[2-(2,6-difluoroanilino)acetyl]amino]benzoate
CID 109010264
methyl 3-[[2-(cyclopentylamino)acetyl]amino]-4-fluorobenzoate
CID 60848172

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate (CID 31418792) is methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(F)c(NCC(=O)Nc2ccccc2I)c1.
What is the InChIKey of methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is UTUASNDAFYHPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN2O3/c1-23-16(22)10-6-7-11(17)14(8-10)19-9-15(21)20-13-5-3-2-4-12(13)18/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate?
methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 428.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 31418792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).