[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C21H15ClN2O4 — CID 8020366

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H15ClN2O4/c1-27-19-9-14-5-3-2-4-13(14)8-17(19)21(26)28-12-20(25)24-16-7-6-15(11-23)18(22)10-16/h2-10H,12H2,1H3,(H,24,25)
InChIKeyAUWVEFLBYZTFGK-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.17
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 8020366) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID8020366
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H15ClN2O4/c1-27-19-9-14-5-3-2-4-13(14)8-17(19)21(26)28-12-20(25)24-16-7-6-15(11-23)18(22)10-16/h2-10H,12H2,1H3,(H,24,25)
InChIKeyAUWVEFLBYZTFGK-UHFFFAOYSA-N
XLogP4.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014067
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2353398
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
2-[2-(3-chloro-4-cyanoanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 25491912
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 8020366) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is AUWVEFLBYZTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c1-27-19-9-14-5-3-2-4-13(14)8-17(19)21(26)28-12-20(25)24-16-7-6-15(11-23)18(22)10-16/h2-10H,12H2,1H3,(H,24,25).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 394.81 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 8020366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).