ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate

C19H19ClN2O4 — CID 102552216

IUPACethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
SMILESCCO/C=N/C1=C(C#N)C(c2ccccc2)C(C(=O)OCC)=C(CCl)O1
InChIInChI=1S/C19H19ClN2O4/c1-3-24-12-22-18-14(11-21)16(13-8-6-5-7-9-13)17(15(10-20)26-18)19(23)25-4-2/h5-9,12,16H,3-4,10H2,1-2H3/b22-12+
InChIKeyVAEGZCAOSHVGRO-WSDLNYQXSA-N
MW374.82 g/mol
LogP3.66
Rot. Bonds7

About ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate

ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 102552216) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
PubChem CID102552216
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Nameethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
SMILESCCO/C=N/C1=C(C#N)C(c2ccccc2)C(C(=O)OCC)=C(CCl)O1
InChIInChI=1S/C19H19ClN2O4/c1-3-24-12-22-18-14(11-21)16(13-8-6-5-7-9-13)17(15(10-20)26-18)19(23)25-4-2/h5-9,12,16H,3-4,10H2,1-2H3/b22-12+
InChIKeyVAEGZCAOSHVGRO-WSDLNYQXSA-N
XLogP3.66
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
CID 12858633
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate (CID 102552216) is ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate is CCO/C=N/C1=C(C#N)C(c2ccccc2)C(C(=O)OCC)=C(CCl)O1.
What is the InChIKey of ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is VAEGZCAOSHVGRO-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-3-24-12-22-18-14(11-21)16(13-8-6-5-7-9-13)17(15(10-20)26-18)19(23)25-4-2/h5-9,12,16H,3-4,10H2,1-2H3/b22-12+.
What are the key properties of ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate?
ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 102552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).