ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate

C21H26N2O5 — CID 2839380

IUPACethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1
InChIInChI=1S/C21H26N2O5/c1-6-8-16-18(21(24)27-7-2)17(14(11-22)20(23)28-16)13-9-10-15(25-4)12(3)19(13)26-5/h9-10,17H,6-8,23H2,1-5H3
InChIKeyBHVXBUSDYVYTHK-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.44
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 2839380) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID2839380
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1
InChIInChI=1S/C21H26N2O5/c1-6-8-16-18(21(24)27-7-2)17(14(11-22)20(23)28-16)13-9-10-15(25-4)12(3)19(13)26-5/h9-10,17H,6-8,23H2,1-5H3
InChIKeyBHVXBUSDYVYTHK-UHFFFAOYSA-N
XLogP3.44
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate (CID 2839380) is ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is BHVXBUSDYVYTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-6-8-16-18(21(24)27-7-2)17(14(11-22)20(23)28-16)13-9-10-15(25-4)12(3)19(13)26-5/h9-10,17H,6-8,23H2,1-5H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2839380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).