[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C19H11ClN2O5 — CID 2476379

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H11ClN2O5/c20-13-6-5-12(9-21)15(8-13)22-17(23)10-26-18(24)14-7-11-3-1-2-4-16(11)27-19(14)25/h1-8H,10H2,(H,22,23)
InChIKeyDKDSVKWMMHMSLQ-UHFFFAOYSA-N
MW382.76 g/mol
LogP3.11
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2476379) has the molecular formula C19H11ClN2O5 and a molecular weight of 382.76 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2476379
Molecular FormulaC19H11ClN2O5
Molecular Weight382.76 g/mol
Exact Mass382.04
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H11ClN2O5/c20-13-6-5-12(9-21)15(8-13)22-17(23)10-26-18(24)14-7-11-3-1-2-4-16(11)27-19(14)25/h1-8H,10H2,(H,22,23)
InChIKeyDKDSVKWMMHMSLQ-UHFFFAOYSA-N
XLogP3.11
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.76
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401217
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2353597
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2476379) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is DKDSVKWMMHMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN2O5/c20-13-6-5-12(9-21)15(8-13)22-17(23)10-26-18(24)14-7-11-3-1-2-4-16(11)27-19(14)25/h1-8H,10H2,(H,22,23).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 382.76 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2476379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).