[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C17H14N2O4 — CID 7771765

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C17H14N2O4/c1-11-5-6-15(20)14(7-11)17(22)23-10-16(21)19-13-4-2-3-12(8-13)9-18/h2-8,20H,10H2,1H3,(H,19,21)
InChIKeyLJXFBNOQYDEZBB-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.37
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 7771765) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID7771765
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C17H14N2O4/c1-11-5-6-15(20)14(7-11)17(22)23-10-16(21)19-13-4-2-3-12(8-13)9-18/h2-8,20H,10H2,1H3,(H,19,21)
InChIKeyLJXFBNOQYDEZBB-UHFFFAOYSA-N
XLogP2.37
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735360
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146865
N-(3-cyanophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 926866
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462
[2-(3-chloroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611767

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 7771765) is [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is LJXFBNOQYDEZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-5-6-15(20)14(7-11)17(22)23-10-16(21)19-13-4-2-3-12(8-13)9-18/h2-8,20H,10H2,1H3,(H,19,21).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 310.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 7771765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).