[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

C18H14ClFN4O4 — CID 55441244

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESCC(OC(=O)Cn1nnc2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN4O4/c1-10(17(26)21-15-7-6-11(20)8-13(15)19)28-16(25)9-24-18(27)12-4-2-3-5-14(12)22-23-24/h2-8,10H,9H2,1H3,(H,21,26)
InChIKeyBFHZUNJJQJIQFR-UHFFFAOYSA-N
MW404.79 g/mol
LogP2.15
Rot. Bonds5

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (PubChem CID 55441244) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
PubChem CID55441244
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESCC(OC(=O)Cn1nnc2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN4O4/c1-10(17(26)21-15-7-6-11(20)8-13(15)19)28-16(25)9-24-18(27)12-4-2-3-5-14(12)22-23-24/h2-8,10H,9H2,1H3,(H,21,26)
InChIKeyBFHZUNJJQJIQFR-UHFFFAOYSA-N
XLogP2.15
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 55321089
N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804404
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441421
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602240
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540458
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597263

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (CID 55441244) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is CC(OC(=O)Cn1nnc2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The InChIKey is BFHZUNJJQJIQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c1-10(17(26)21-15-7-6-11(20)8-13(15)19)28-16(25)9-24-18(27)12-4-2-3-5-14(12)22-23-24/h2-8,10H,9H2,1H3,(H,21,26).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate has a molecular weight of 404.79 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is sourced from PubChem (CID 55441244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).