3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate

C21H21NO5 — CID 23267833

IUPAC3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(N)oc2c(C)c(C)c(C(=O)Oc3ccccc3)c(C)c12
InChIInChI=1S/C21H21NO5/c1-5-25-20(23)17-16-13(4)15(11(2)12(3)18(16)27-19(17)22)21(24)26-14-9-7-6-8-10-14/h6-10H,5,22H2,1-4H3
InChIKeyNSCPCNYGXIJZEN-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.34
Rot. Bonds4

About 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate

3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate (PubChem CID 23267833) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate
PubChem CID23267833
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(N)oc2c(C)c(C)c(C(=O)Oc3ccccc3)c(C)c12
InChIInChI=1S/C21H21NO5/c1-5-25-20(23)17-16-13(4)15(11(2)12(3)18(16)27-19(17)22)21(24)26-14-9-7-6-8-10-14/h6-10H,5,22H2,1-4H3
InChIKeyNSCPCNYGXIJZEN-UHFFFAOYSA-N
XLogP4.34
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate
CID 151516178
ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
CID 10881615
2-phenoxycarbonylpentanoic acid
CID 54073131
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
phenyl 2-acetyl-6-aminobenzoate
CID 58782447
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate (CID 23267833) is 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate is CCOC(=O)c1c(N)oc2c(C)c(C)c(C(=O)Oc3ccccc3)c(C)c12.
What is the InChIKey of 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate?
The InChIKey is NSCPCNYGXIJZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-5-25-20(23)17-16-13(4)15(11(2)12(3)18(16)27-19(17)22)21(24)26-14-9-7-6-8-10-14/h6-10H,5,22H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate?
3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-phenyl 2-amino-4,6,7-trimethyl-1-benzofuran-3,5-dicarboxylate is sourced from PubChem (CID 23267833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).