[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C22H18N2O5 — CID 7785476

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H18N2O5/c1-15-7-9-17(10-8-15)24(12-4-11-23)20(25)14-28-21(26)18-13-16-5-2-3-6-19(16)29-22(18)27/h2-3,5-10,13H,4,12,14H2,1H3
InChIKeySKBWSPDZGQXFKH-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.21
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 7785476) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID7785476
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H18N2O5/c1-15-7-9-17(10-8-15)24(12-4-11-23)20(25)14-28-21(26)18-13-16-5-2-3-6-19(16)29-22(18)27/h2-3,5-10,13H,4,12,14H2,1H3
InChIKeySKBWSPDZGQXFKH-UHFFFAOYSA-N
XLogP3.21
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7995434
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2356268
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 7785476) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is SKBWSPDZGQXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-15-7-9-17(10-8-15)24(12-4-11-23)20(25)14-28-21(26)18-13-16-5-2-3-6-19(16)29-22(18)27/h2-3,5-10,13H,4,12,14H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).