[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate

C20H15Cl2N3O4 — CID 70128751

IUPAC[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate
SMILESCN(C(=O)/C=C1\CC(OC(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccc(C#N)cc1
InChIInChI=1S/C20H15Cl2N3O4/c1-25(14-4-2-11(10-23)3-5-14)18(26)7-12-6-17(29-20(27)28)24-16-9-13(21)8-15(22)19(12)16/h2-5,7-9,17,24H,6H2,1H3,(H,27,28)/b12-7+
InChIKeyZBDIYOLRVFJDEQ-KPKJPENVSA-N
MW432.26 g/mol
LogP4.75
Rot. Bonds3

About [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate

[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate (PubChem CID 70128751) has the molecular formula C20H15Cl2N3O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate
PubChem CID70128751
Molecular FormulaC20H15Cl2N3O4
Molecular Weight432.26 g/mol
Exact Mass431.04
IUPAC Name[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate
SMILESCN(C(=O)/C=C1\CC(OC(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccc(C#N)cc1
InChIInChI=1S/C20H15Cl2N3O4/c1-25(14-4-2-11(10-23)3-5-14)18(26)7-12-6-17(29-20(27)28)24-16-9-13(21)8-15(22)19(12)16/h2-5,7-9,17,24H,6H2,1H3,(H,27,28)/b12-7+
InChIKeyZBDIYOLRVFJDEQ-KPKJPENVSA-N
XLogP4.75
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate?
The IUPAC name of [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate (CID 70128751) is [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate?
The canonical SMILES for [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate is CN(C(=O)/C=C1\CC(OC(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccc(C#N)cc1.
What is the InChIKey of [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate?
The InChIKey is ZBDIYOLRVFJDEQ-KPKJPENVSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4/c1-25(14-4-2-11(10-23)3-5-14)18(26)7-12-6-17(29-20(27)28)24-16-9-13(21)8-15(22)19(12)16/h2-5,7-9,17,24H,6H2,1H3,(H,27,28)/b12-7+.
What are the key properties of [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate?
[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate has a molecular weight of 432.26 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate is sourced from PubChem (CID 70128751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).