ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate

C18H18N2O5 — CID 3156410

IUPACethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H18N2O5/c1-4-24-18(22)14-10(2)25-16(20)13(9-19)15(14)11-5-7-12(8-6-11)17(21)23-3/h5-8,15H,4,20H2,1-3H3
InChIKeySELWYIKBEUMYMX-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.12
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3156410) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3156410
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H18N2O5/c1-4-24-18(22)14-10(2)25-16(20)13(9-19)15(14)11-5-7-12(8-6-11)17(21)23-3/h5-8,15H,4,20H2,1-3H3
InChIKeySELWYIKBEUMYMX-UHFFFAOYSA-N
XLogP2.12
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.12
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-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 3156410) is ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SELWYIKBEUMYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-24-18(22)14-10(2)25-16(20)13(9-19)15(14)11-5-7-12(8-6-11)17(21)23-3/h5-8,15H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.12, 4 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-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3156410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).