[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C16H12Cl2F2N2O4 — CID 46618220

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12Cl2F2N2O4/c1-8(25-15(24)13-9(17)6-7-12(18)22-13)14(23)21-10-4-2-3-5-11(10)26-16(19)20/h2-8,16H,1H3,(H,21,23)
InChIKeyUIPPXSXMFVRMEQ-UHFFFAOYSA-N
MW405.18 g/mol
LogP4.17
Rot. Bonds6

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 46618220) has the molecular formula C16H12Cl2F2N2O4 and a molecular weight of 405.18 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID46618220
Molecular FormulaC16H12Cl2F2N2O4
Molecular Weight405.18 g/mol
Exact Mass404.01
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12Cl2F2N2O4/c1-8(25-15(24)13-9(17)6-7-12(18)22-13)14(23)21-10-4-2-3-5-11(10)26-16(19)20/h2-8,16H,1H3,(H,21,23)
InChIKeyUIPPXSXMFVRMEQ-UHFFFAOYSA-N
XLogP4.17
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.18
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55419591
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 7351860
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 55424165
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425996
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 46641324
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55518336
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442490
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540214
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 46618220) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is UIPPXSXMFVRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F2N2O4/c1-8(25-15(24)13-9(17)6-7-12(18)22-13)14(23)21-10-4-2-3-5-11(10)26-16(19)20/h2-8,16H,1H3,(H,21,23).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 405.18 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 46618220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).