[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

C17H12F2N2O4 — CID 7291022

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F2N2O4/c18-17(19)25-13-7-5-11(6-8-13)16(23)24-10-15(22)21-14-4-2-1-3-12(14)9-20/h1-8,17H,10H2,(H,21,22)
InChIKeyWHVWYSHELUWNBE-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.96
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 7291022) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID7291022
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F2N2O4/c18-17(19)25-13-7-5-11(6-8-13)16(23)24-10-15(22)21-14-4-2-1-3-12(14)9-20/h1-8,17H,10H2,(H,21,22)
InChIKeyWHVWYSHELUWNBE-UHFFFAOYSA-N
XLogP2.96
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291060
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754844
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
methyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzoate
CID 2512926
N-(2-cyanophenyl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 29004789

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 7291022) is [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is N#Cc1ccccc1NC(=O)COC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is WHVWYSHELUWNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/c18-17(19)25-13-7-5-11(6-8-13)16(23)24-10-15(22)21-14-4-2-1-3-12(14)9-20/h1-8,17H,10H2,(H,21,22).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 346.29 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7291022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).