prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate

C17H14Cl2N2O3 — CID 3485504

IUPACprop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O3/c1-3-6-23-17(22)14-9(2)24-16(21)12(8-20)15(14)11-5-4-10(18)7-13(11)19/h3-5,7,15H,1,6,21H2,2H3
InChIKeyVNOXXCFFCOKSIU-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.80
Rot. Bonds4

About prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate

prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3485504) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3485504
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Nameprop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O3/c1-3-6-23-17(22)14-9(2)24-16(21)12(8-20)15(14)11-5-4-10(18)7-13(11)19/h3-5,7,15H,1,6,21H2,2H3
InChIKeyVNOXXCFFCOKSIU-UHFFFAOYSA-N
XLogP3.80
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
prop-2-enyl (4S)-6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119679
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
prop-2-enyl (4S)-6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 7107919
prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
prop-2-enyl (4S)-6-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119686
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 7107930

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 3485504) is prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VNOXXCFFCOKSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-3-6-23-17(22)14-9(2)24-16(21)12(8-20)15(14)11-5-4-10(18)7-13(11)19/h3-5,7,15H,1,6,21H2,2H3.
What are the key properties of prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate?
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 365.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3485504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).