[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate

C18H16N2O4 — CID 2399979

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C18H16N2O4/c19-12-14-6-8-15(9-7-14)20-17(21)13-24-18(22)10-11-23-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H,20,21)
InChIKeyMGFCZPHRVZRTQD-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.51
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate

[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 2399979) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
PubChem CID2399979
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C18H16N2O4/c19-12-14-6-8-15(9-7-14)20-17(21)13-24-18(22)10-11-23-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H,20,21)
InChIKeyMGFCZPHRVZRTQD-UHFFFAOYSA-N
XLogP2.51
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841332
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841536
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185737
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate (CID 2399979) is [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate is N#Cc1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is MGFCZPHRVZRTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-12-14-6-8-15(9-7-14)20-17(21)13-24-18(22)10-11-23-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 324.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 2399979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).