ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate

C21H19ClO4 — CID 102390558

IUPACethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(c2ccc(Cl)cc2)OC(=O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C21H19ClO4/c1-3-25-19(23)17-13-18(14-9-11-16(22)12-10-14)26-20(24)21(17,2)15-7-5-4-6-8-15/h4-13,17H,3H2,1-2H3/t17-,21+/m1/s1
InChIKeyNPZZZAMBHXFGTB-UTKZUKDTSA-N
MW370.83 g/mol
LogP4.37
Rot. Bonds4

About ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate

ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate (PubChem CID 102390558) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate
PubChem CID102390558
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Nameethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(c2ccc(Cl)cc2)OC(=O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C21H19ClO4/c1-3-25-19(23)17-13-18(14-9-11-16(22)12-10-14)26-20(24)21(17,2)15-7-5-4-6-8-15/h4-13,17H,3H2,1-2H3/t17-,21+/m1/s1
InChIKeyNPZZZAMBHXFGTB-UTKZUKDTSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate (CID 102390558) is ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate is CCOC(=O)[C@H]1C=C(c2ccc(Cl)cc2)OC(=O)[C@@]1(C)c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate?
The InChIKey is NPZZZAMBHXFGTB-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-3-25-19(23)17-13-18(14-9-11-16(22)12-10-14)26-20(24)21(17,2)15-7-5-4-6-8-15/h4-13,17H,3H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate?
ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate has a molecular weight of 370.83 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate is sourced from PubChem (CID 102390558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).