[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate

C21H16N2O4 — CID 8596149

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C21H16N2O4/c1-26-19-11-10-18(16-4-2-3-5-17(16)19)21(25)27-13-20(24)23-15-8-6-14(12-22)7-9-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyLPBHCITYOLFIMK-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.52
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate (PubChem CID 8596149) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
PubChem CID8596149
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C21H16N2O4/c1-26-19-11-10-18(16-4-2-3-5-17(16)19)21(25)27-13-20(24)23-15-8-6-14(12-22)7-9-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyLPBHCITYOLFIMK-UHFFFAOYSA-N
XLogP3.52
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596085
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596368
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596815

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate (CID 8596149) is [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate is COc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate?
The InChIKey is LPBHCITYOLFIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-26-19-11-10-18(16-4-2-3-5-17(16)19)21(25)27-13-20(24)23-15-8-6-14(12-22)7-9-15/h2-11H,13H2,1H3,(H,23,24).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.52, 5 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] 4-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 8596149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).