[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C28H23N3O6 — CID 2353532

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C28H23N3O6/c1-34-24-12-18(13-25(35-2)27(24)36-3)23-14-20(19-9-5-7-11-22(19)30-23)28(33)37-16-26(32)31-21-10-6-4-8-17(21)15-29/h4-14H,16H2,1-3H3,(H,31,32)
InChIKeyVMXUNAYJRBKUAF-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.59
Rot. Bonds8

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 2353532) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID2353532
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C28H23N3O6/c1-34-24-12-18(13-25(35-2)27(24)36-3)23-14-20(19-9-5-7-11-22(19)30-23)28(33)37-16-26(32)31-21-10-6-4-8-17(21)15-29/h4-14H,16H2,1-3H3,(H,31,32)
InChIKeyVMXUNAYJRBKUAF-UHFFFAOYSA-N
XLogP4.59
TPSA119.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3560588
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 2353532) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is VMXUNAYJRBKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-34-24-12-18(13-25(35-2)27(24)36-3)23-14-20(19-9-5-7-11-22(19)30-23)28(33)37-16-26(32)31-21-10-6-4-8-17(21)15-29/h4-14H,16H2,1-3H3,(H,31,32).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2353532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).