[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate

C18H14Cl2N2O4 — CID 46617467

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1Cl)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O4/c1-11(18(24)22-13-7-6-12(9-21)15(20)8-13)26-17(23)10-25-16-5-3-2-4-14(16)19/h2-8,11H,10H2,1H3,(H,22,24)
InChIKeyGGESVSKPAMTEBO-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.81
Rot. Bonds6

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate (PubChem CID 46617467) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
PubChem CID46617467
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1Cl)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O4/c1-11(18(24)22-13-7-6-12(9-21)15(20)8-13)26-17(23)10-25-16-5-3-2-4-14(16)19/h2-8,11H,10H2,1H3,(H,22,24)
InChIKeyGGESVSKPAMTEBO-UHFFFAOYSA-N
XLogP3.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909261
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 23737319
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274527
N-(3-chloro-4-cyanophenyl)-2-[2-(2-chlorophenoxy)ethyl-methylamino]propanamide
CID 24507757
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274542
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9318424
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275899
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55998131
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 7847270

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate (CID 46617467) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate is CC(OC(=O)COc1ccccc1Cl)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The InChIKey is GGESVSKPAMTEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-11(18(24)22-13-7-6-12(9-21)15(20)8-13)26-17(23)10-25-16-5-3-2-4-14(16)19/h2-8,11H,10H2,1H3,(H,22,24).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate has a molecular weight of 393.23 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 46617467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).