[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate

C16H12F2INO4 — CID 2397956

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
SMILESO=C(COC(=O)c1ccccc1I)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12F2INO4/c17-16(18)24-13-8-4-3-7-12(13)20-14(21)9-23-15(22)10-5-1-2-6-11(10)19/h1-8,16H,9H2,(H,20,21)
InChIKeyWHRFRLLTDCCJQA-UHFFFAOYSA-N
MW447.18 g/mol
LogP3.69
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate (PubChem CID 2397956) has the molecular formula C16H12F2INO4 and a molecular weight of 447.18 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
PubChem CID2397956
Molecular FormulaC16H12F2INO4
Molecular Weight447.18 g/mol
Exact Mass446.98
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
SMILESO=C(COC(=O)c1ccccc1I)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12F2INO4/c17-16(18)24-13-8-4-3-7-12(13)20-14(21)9-23-15(22)10-5-1-2-6-11(10)19/h1-8,16H,9H2,(H,20,21)
InChIKeyWHRFRLLTDCCJQA-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2373487
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2387654
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758358
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228474
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2400404
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2399403
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzamide
CID 7278808
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821391

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate (CID 2397956) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate is O=C(COC(=O)c1ccccc1I)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate?
The InChIKey is WHRFRLLTDCCJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2INO4/c17-16(18)24-13-8-4-3-7-12(13)20-14(21)9-23-15(22)10-5-1-2-6-11(10)19/h1-8,16H,9H2,(H,20,21).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate has a molecular weight of 447.18 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 2397956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).