ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate

C16H20O4 — CID 102340868

IUPACethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1=C(O)COc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H20O4/c1-5-19-15(18)14-11-8-10(16(2,3)4)6-7-13(11)20-9-12(14)17/h6-8,17H,5,9H2,1-4H3
InChIKeyIZDOXBLGEYAQIE-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.21
Rot. Bonds2

About ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate

ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate (PubChem CID 102340868) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate
PubChem CID102340868
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1=C(O)COc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H20O4/c1-5-19-15(18)14-11-8-10(16(2,3)4)6-7-13(11)20-9-12(14)17/h6-8,17H,5,9H2,1-4H3
InChIKeyIZDOXBLGEYAQIE-UHFFFAOYSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate (CID 102340868) is ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate is CCOC(=O)C1=C(O)COc2ccc(C(C)(C)C)cc21.
What is the InChIKey of ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate?
The InChIKey is IZDOXBLGEYAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-19-15(18)14-11-8-10(16(2,3)4)6-7-13(11)20-9-12(14)17/h6-8,17H,5,9H2,1-4H3.
What are the key properties of ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate?
ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate is sourced from PubChem (CID 102340868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).