ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C25H23ClN2O6 — CID 169391856

IUPACethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC(=O)c2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C25H23ClN2O6/c1-4-31-20-12-15(10-11-19(20)34-24(29)16-8-6-7-9-18(16)26)22-17(13-27)23(28)33-14(3)21(22)25(30)32-5-2/h6-12,22H,4-5,28H2,1-3H3
InChIKeyZPCSXJZXEPJXLT-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.60
Rot. Bonds7

About ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391856) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391856
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Nameethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC(=O)c2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C25H23ClN2O6/c1-4-31-20-12-15(10-11-19(20)34-24(29)16-8-6-7-9-18(16)26)22-17(13-27)23(28)33-14(3)21(22)25(30)32-5-2/h6-12,22H,4-5,28H2,1-3H3
InChIKeyZPCSXJZXEPJXLT-UHFFFAOYSA-N
XLogP4.60
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4267394
ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392208
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5191435
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3930188
ethyl 6-amino-5-cyano-4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391958
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392178
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391856) is ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC(=O)c2ccccc2Cl)c(OCC)c1.
What is the InChIKey of ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZPCSXJZXEPJXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-4-31-20-12-15(10-11-19(20)34-24(29)16-8-6-7-9-18(16)26)22-17(13-27)23(28)33-14(3)21(22)25(30)32-5-2/h6-12,22H,4-5,28H2,1-3H3.
What are the key properties of ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 482.92 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).