[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate

C18H14Cl2N2O3 — CID 8013529

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1c(Cl)cccc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H14Cl2N2O3/c1-11(18(24)22-16-8-3-2-5-12(16)10-21)25-17(23)9-13-14(19)6-4-7-15(13)20/h2-8,11H,9H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyROWDRMHPVJKLSX-LLVKDONJSA-N
MW377.23 g/mol
LogP3.98
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 8013529) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
PubChem CID8013529
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1c(Cl)cccc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H14Cl2N2O3/c1-11(18(24)22-16-8-3-2-5-12(16)10-21)25-17(23)9-13-14(19)6-4-7-15(13)20/h2-8,11H,9H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyROWDRMHPVJKLSX-LLVKDONJSA-N
XLogP3.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718260
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013723
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732601
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767113
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 42968519
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate (CID 8013529) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate is C[C@@H](OC(=O)Cc1c(Cl)cccc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is ROWDRMHPVJKLSX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-11(18(24)22-16-8-3-2-5-12(16)10-21)25-17(23)9-13-14(19)6-4-7-15(13)20/h2-8,11H,9H2,1H3,(H,22,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 377.23 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 8013529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).