ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

C17H16Cl2O6 — CID 53367677

IUPACethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1Cl)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H16Cl2O6/c1-2-24-15(22)7-12(11-4-3-9(18)5-13(11)19)17-16(23)14(21)6-10(8-20)25-17/h3-6,12,20,23H,2,7-8H2,1H3
InChIKeyNXWCFBWFBWTIRS-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.23
Rot. Bonds6

About ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 53367677) has the molecular formula C17H16Cl2O6 and a molecular weight of 387.22 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID53367677
Molecular FormulaC17H16Cl2O6
Molecular Weight387.22 g/mol
Exact Mass386.03
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1Cl)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H16Cl2O6/c1-2-24-15(22)7-12(11-4-3-9(18)5-13(11)19)17-16(23)14(21)6-10(8-20)25-17/h3-6,12,20,23H,2,7-8H2,1H3
InChIKeyNXWCFBWFBWTIRS-UHFFFAOYSA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate 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 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (CID 53367677) is ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is CCOC(=O)CC(c1ccc(Cl)cc1Cl)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is NXWCFBWFBWTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O6/c1-2-24-15(22)7-12(11-4-3-9(18)5-13(11)19)17-16(23)14(21)6-10(8-20)25-17/h3-6,12,20,23H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 387.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 53367677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).