[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

C17H12Cl2N2O3 — CID 7864748

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H12Cl2N2O3/c1-10(16(22)21-13-4-2-3-11(7-13)9-20)24-17(23)12-5-6-14(18)15(19)8-12/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyWEEQYVFBWUBSGN-SNVBAGLBSA-N
MW363.20 g/mol
LogP4.05
Rot. Bonds4

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (PubChem CID 7864748) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
PubChem CID7864748
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H12Cl2N2O3/c1-10(16(22)21-13-4-2-3-11(7-13)9-20)24-17(23)12-5-6-14(18)15(19)8-12/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyWEEQYVFBWUBSGN-SNVBAGLBSA-N
XLogP4.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (CID 7864748) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is WEEQYVFBWUBSGN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c1-10(16(22)21-13-4-2-3-11(7-13)9-20)24-17(23)12-5-6-14(18)15(19)8-12/h2-8,10H,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 363.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 7864748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).