[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C26H19N3O4 — CID 16528678

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc1
InChIInChI=1S/C26H19N3O4/c1-32-19-12-10-17(11-13-19)24-14-21(20-7-3-5-9-23(20)28-24)26(31)33-16-25(30)29-22-8-4-2-6-18(22)15-27/h2-14H,16H2,1H3,(H,29,30)
InChIKeyJTYKRJCVYWYFNK-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.58
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 16528678) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID16528678
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc1
InChIInChI=1S/C26H19N3O4/c1-32-19-12-10-17(11-13-19)24-14-21(20-7-3-5-9-23(20)28-24)26(31)33-16-25(30)29-22-8-4-2-6-18(22)15-27/h2-14H,16H2,1H3,(H,29,30)
InChIKeyJTYKRJCVYWYFNK-UHFFFAOYSA-N
XLogP4.58
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2353532
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528661
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
(2-methoxy-2-oxoethyl) 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16568659
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 23933241

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 16528678) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is JTYKRJCVYWYFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-32-19-12-10-17(11-13-19)24-14-21(20-7-3-5-9-23(20)28-24)26(31)33-16-25(30)29-22-8-4-2-6-18(22)15-27/h2-14H,16H2,1H3,(H,29,30).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16528678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).