ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate

C23H24N2O6 — CID 5301854

IUPACethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H24N2O6/c1-6-30-23(26)18-14(2)31-22(25-11-7-8-12-25)16(13-24)19(18)15-9-10-17(27-3)21(29-5)20(15)28-4/h7-12,19H,6H2,1-5H3
InChIKeyHWIRUQWVUMSTGR-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.86
Rot. Bonds7

About ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate

ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 5301854) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID5301854
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H24N2O6/c1-6-30-23(26)18-14(2)31-22(25-11-7-8-12-25)16(13-24)19(18)15-9-10-17(27-3)21(29-5)20(15)28-4/h7-12,19H,6H2,1-5H3
InChIKeyHWIRUQWVUMSTGR-UHFFFAOYSA-N
XLogP3.86
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 42583824
ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7347089
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 7347532
ethyl 6-amino-5-cyano-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391658
ethyl 6-amino-5-cyano-4-[2-(2,2-difluoroethoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392230
ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392011
ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid
CID 21148185
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
CID 1099083

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate (CID 5301854) is ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is HWIRUQWVUMSTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-6-30-23(26)18-14(2)31-22(25-11-7-8-12-25)16(13-24)19(18)15-9-10-17(27-3)21(29-5)20(15)28-4/h7-12,19H,6H2,1-5H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 5301854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).