ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate

C23H20N2O5 — CID 169390980

IUPACethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C23H20N2O5/c1-3-29-23(28)20-13(2)30-22(25)18(11-24)21(20)15-6-4-14(5-7-15)16-8-9-17(12-26)19(27)10-16/h4-10,12,21,27H,3,25H2,1-2H3
InChIKeyIWTDEQVCSYRZGZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.52
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390980) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390980
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C23H20N2O5/c1-3-29-23(28)20-13(2)30-22(25)18(11-24)21(20)15-6-4-14(5-7-15)16-8-9-17(12-26)19(27)10-16/h4-10,12,21,27H,3,25H2,1-2H3
InChIKeyIWTDEQVCSYRZGZ-UHFFFAOYSA-N
XLogP3.52
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082
ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
CID 169391004

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390980) is ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccc(C=O)c(O)c2)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is IWTDEQVCSYRZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-29-23(28)20-13(2)30-22(25)18(11-24)21(20)15-6-4-14(5-7-15)16-8-9-17(12-26)19(27)10-16/h4-10,12,21,27H,3,25H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-(4-formyl-3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).