ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C23H19Cl3N2O4 — CID 5158113

IUPACethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl3N2O4/c1-3-30-23(29)20-12(2)32-22(28)16(10-27)21(20)15-9-14(24)5-7-19(15)31-11-13-4-6-17(25)18(26)8-13/h4-9,21H,3,11,28H2,1-2H3
InChIKeyGFTDKXQNMOXPGR-UHFFFAOYSA-N
MW493.77 g/mol
LogP5.87
Rot. Bonds6

About ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 5158113) has the molecular formula C23H19Cl3N2O4 and a molecular weight of 493.77 g/mol. Its IUPAC name is ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID5158113
Molecular FormulaC23H19Cl3N2O4
Molecular Weight493.77 g/mol
Exact Mass492.04
IUPAC Nameethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl3N2O4/c1-3-30-23(29)20-12(2)32-22(28)16(10-27)21(20)15-9-14(24)5-7-19(15)31-11-13-4-6-17(25)18(26)8-13/h4-9,21H,3,11,28H2,1-2H3
InChIKeyGFTDKXQNMOXPGR-UHFFFAOYSA-N
XLogP5.87
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
ethyl 6-amino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3543266
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3442471
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 996739
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
CID 169390724
ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390940
ethyl 6-amino-4-[5-(bromomethyl)-2-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392824
methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1289733
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 5158113) is ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is GFTDKXQNMOXPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O4/c1-3-30-23(29)20-12(2)32-22(28)16(10-27)21(20)15-9-14(24)5-7-19(15)31-11-13-4-6-17(25)18(26)8-13/h4-9,21H,3,11,28H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 493.77 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5158113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).