ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate

C18H16N2O4 — CID 34569577

IUPACethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H16N2O4/c1-2-23-18(22)14-5-9-16(10-6-14)24-12-17(21)20-15-7-3-13(11-19)4-8-15/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyYNIUCNXMQLPDJB-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.75
Rot. Bonds6

About ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate

ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate (PubChem CID 34569577) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
PubChem CID34569577
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Nameethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H16N2O4/c1-2-23-18(22)14-5-9-16(10-6-14)24-12-17(21)20-15-7-3-13(11-19)4-8-15/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyYNIUCNXMQLPDJB-UHFFFAOYSA-N
XLogP2.75
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 1034299
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
ethyl 4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]benzoate
CID 38924617
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
N-(4-cyanophenyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61027849
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate (CID 34569577) is ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate?
The InChIKey is YNIUCNXMQLPDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-23-18(22)14-5-9-16(10-6-14)24-12-17(21)20-15-7-3-13(11-19)4-8-15/h3-10H,2,12H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate?
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 34569577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).