ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate

C19H19ClN2O6 — CID 169391637

IUPACethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C19H19ClN2O6/c1-5-26-19(24)15-9(2)27-18(22)12(8-21)16(15)11-6-13(20)17(28-10(3)23)14(7-11)25-4/h6-7,16H,5,22H2,1-4H3
InChIKeyQDABFWWZBFEUGB-UHFFFAOYSA-N
MW406.82 g/mol
LogP2.92
Rot. Bonds5

About ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391637) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391637
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Nameethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C19H19ClN2O6/c1-5-26-19(24)15-9(2)27-18(22)12(8-21)16(15)11-6-13(20)17(28-10(3)23)14(7-11)25-4/h6-7,16H,5,22H2,1-4H3
InChIKeyQDABFWWZBFEUGB-UHFFFAOYSA-N
XLogP2.92
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-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 (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4255021
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
CID 169391620
ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392072
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 42583824
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391637) is ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)c(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is QDABFWWZBFEUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-5-26-19(24)15-9(2)27-18(22)12(8-21)16(15)11-6-13(20)17(28-10(3)23)14(7-11)25-4/h6-7,16H,5,22H2,1-4H3.
What are the key properties of ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 406.82 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).