diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate

C21H20O5 — CID 11772543

IUPACdiethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccccc2O[C@@H]1C(=O)OCC
InChIInChI=1S/C21H20O5/c1-3-24-20(22)18-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)26-19(18)21(23)25-4-2/h5-13,19H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyLQHYSNDOJQWHER-IBGZPJMESA-N
MW352.39 g/mol
LogP3.38
Rot. Bonds5

About diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate

diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate (PubChem CID 11772543) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
PubChem CID11772543
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namediethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccccc2O[C@@H]1C(=O)OCC
InChIInChI=1S/C21H20O5/c1-3-24-20(22)18-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)26-19(18)21(23)25-4-2/h5-13,19H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyLQHYSNDOJQWHER-IBGZPJMESA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate 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 diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate?
The IUPAC name of diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate (CID 11772543) is diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccccc2O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate?
The InChIKey is LQHYSNDOJQWHER-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20O5/c1-3-24-20(22)18-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)26-19(18)21(23)25-4-2/h5-13,19H,3-4H2,1-2H3/t19-/m0/s1.
What are the key properties of diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate?
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate is sourced from PubChem (CID 11772543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).