[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

C20H14N2O5 — CID 8728970

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc(=O)c2c1
InChIInChI=1S/C20H14N2O5/c1-12-2-7-17-15(8-12)16(23)9-18(27-17)20(25)26-11-19(24)22-14-5-3-13(10-21)4-6-14/h2-9H,11H2,1H3,(H,22,24)
InChIKeyBSEHINXAHAPNRE-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.77
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8728970) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8728970
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc(=O)c2c1
InChIInChI=1S/C20H14N2O5/c1-12-2-7-17-15(8-12)16(23)9-18(27-17)20(25)26-11-19(24)22-14-5-3-13(10-21)4-6-14/h2-9H,11H2,1H3,(H,22,24)
InChIKeyBSEHINXAHAPNRE-UHFFFAOYSA-N
XLogP2.77
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728811
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
[2-(2-ethoxyanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728814
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729284
[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (CID 8728970) is [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc(=O)c2c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is BSEHINXAHAPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c1-12-2-7-17-15(8-12)16(23)9-18(27-17)20(25)26-11-19(24)22-14-5-3-13(10-21)4-6-14/h2-9H,11H2,1H3,(H,22,24).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 362.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8728970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).