ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate

C23H18ClN3O3 — CID 165111952

IUPACethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(Cl)cc2)c2c(c3ccc(C)cc3[nH]c2=O)O1
InChIInChI=1S/C23H18ClN3O3/c1-3-29-12-26-23-17(11-25)19(14-5-7-15(24)8-6-14)20-21(30-23)16-9-4-13(2)10-18(16)27-22(20)28/h4-10,12,19H,3H2,1-2H3,(H,27,28)/b26-12+
InChIKeyKYNUQMZZXZXGSJ-RPPGKUMJSA-N
MW419.87 g/mol
LogP4.81
Rot. Bonds4

About ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate

ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate (PubChem CID 165111952) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
PubChem CID165111952
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Nameethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(Cl)cc2)c2c(c3ccc(C)cc3[nH]c2=O)O1
InChIInChI=1S/C23H18ClN3O3/c1-3-29-12-26-23-17(11-25)19(14-5-7-15(24)8-6-14)20-21(30-23)16-9-4-13(2)10-18(16)27-22(20)28/h4-10,12,19H,3H2,1-2H3,(H,27,28)/b26-12+
InChIKeyKYNUQMZZXZXGSJ-RPPGKUMJSA-N
XLogP4.81
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1E)-N-[9-chloro-3-cyano-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 167529843
ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 168859829
ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
CID 10928686
[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
CID 134873516
2-amino-4-(3-ethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 17067554
(4S)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 6560114
ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
CID 102552216
ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 155927271
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate (CID 165111952) is ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2ccc(Cl)cc2)c2c(c3ccc(C)cc3[nH]c2=O)O1.
What is the InChIKey of ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate?
The InChIKey is KYNUQMZZXZXGSJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-3-29-12-26-23-17(11-25)19(14-5-7-15(24)8-6-14)20-21(30-23)16-9-4-13(2)10-18(16)27-22(20)28/h4-10,12,19H,3H2,1-2H3,(H,27,28)/b26-12+.
What are the key properties of ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate?
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate has a molecular weight of 419.87 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate is sourced from PubChem (CID 165111952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).