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

C23H28N2O6 — CID 169391993

IUPACethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)CCCCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C23H28N2O6/c1-4-28-19(26)8-6-7-13-30-17-11-9-16(10-12-17)21-18(14-24)22(25)31-15(3)20(21)23(27)29-5-2/h9-12,21H,4-8,13,25H2,1-3H3
InChIKeySENBWOCETXCUMJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.44
Rot. Bonds10

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

ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391993) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391993
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)CCCCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C23H28N2O6/c1-4-28-19(26)8-6-7-13-30-17-11-9-16(10-12-17)21-18(14-24)22(25)31-15(3)20(21)23(27)29-5-2/h9-12,21H,4-8,13,25H2,1-3H3
InChIKeySENBWOCETXCUMJ-UHFFFAOYSA-N
XLogP3.44
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-4-[4-[(2-bromophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391876
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
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-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
ethyl 6-amino-5-cyano-4-(4-hex-1-ynylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392378
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391993) is ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)CCCCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SENBWOCETXCUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-28-19(26)8-6-7-13-30-17-11-9-16(10-12-17)21-18(14-24)22(25)31-15(3)20(21)23(27)29-5-2/h9-12,21H,4-8,13,25H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).