ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate

C16H17ClO5 — CID 118351348

IUPACethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc(Cl)cc2)C=C(C(C)=O)O1
InChIInChI=1S/C16H17ClO5/c1-3-21-15(19)16(20)9-12(8-14(22-16)10(2)18)11-4-6-13(17)7-5-11/h4-8,12,20H,3,9H2,1-2H3
InChIKeyFLYBLGNQLLIQAW-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.57
Rot. Bonds4

About ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate

ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate (PubChem CID 118351348) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate
PubChem CID118351348
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Nameethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc(Cl)cc2)C=C(C(C)=O)O1
InChIInChI=1S/C16H17ClO5/c1-3-21-15(19)16(20)9-12(8-14(22-16)10(2)18)11-4-6-13(17)7-5-11/h4-8,12,20H,3,9H2,1-2H3
InChIKeyFLYBLGNQLLIQAW-UHFFFAOYSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-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-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate?
The IUPAC name of ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate (CID 118351348) is ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate?
The canonical SMILES for ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate is CCOC(=O)C1(O)CC(c2ccc(Cl)cc2)C=C(C(C)=O)O1.
What is the InChIKey of ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate?
The InChIKey is FLYBLGNQLLIQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-3-21-15(19)16(20)9-12(8-14(22-16)10(2)18)11-4-6-13(17)7-5-11/h4-8,12,20H,3,9H2,1-2H3.
What are the key properties of ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate?
ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-4-(4-chlorophenyl)-2-hydroxy-3,4-dihydropyran-2-carboxylate is sourced from PubChem (CID 118351348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).