ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate

C22H26N2O8 — CID 658544

IUPACethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C22H26N2O8/c1-6-30-18(25)10-17-20(22(26)31-7-2)19(13(11-23)21(24)32-17)12-8-15(28-4)16(29-5)9-14(12)27-3/h8-9,19H,6-7,10,24H2,1-5H3
InChIKeyIOXJACJFBTUQPH-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.29
Rot. Bonds9

About ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 658544) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID658544
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Nameethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C22H26N2O8/c1-6-30-18(25)10-17-20(22(26)31-7-2)19(13(11-23)21(24)32-17)12-8-15(28-4)16(29-5)9-14(12)27-3/h8-9,19H,6-7,10,24H2,1-5H3
InChIKeyIOXJACJFBTUQPH-UHFFFAOYSA-N
XLogP2.29
TPSA139.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Related Compounds

2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 646737
2-amino-7,7-dimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828669
2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828670
methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 660133
ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 2839380
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 649019
2-Amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrano[4,3-b]pyran-3-carbonitrile
CID 2828675
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 658346
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 660004
Ethyl prop-2-en-1-yl 2,6-dimethyl-4-(2,3,4-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 217744
ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate
CID 647997

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate (CID 658544) is ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is IOXJACJFBTUQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-6-30-18(25)10-17-20(22(26)31-7-2)19(13(11-23)21(24)32-17)12-8-15(28-4)16(29-5)9-14(12)27-3/h8-9,19H,6-7,10,24H2,1-5H3.
What are the key properties of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 658544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).