[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate

C14H12Cl2O4 — CID 24773503

IUPAC[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC(=O)OCC1CC=C(c2ccc(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C14H12Cl2O4/c1-8(17)19-7-10-3-5-12(14(18)20-10)11-4-2-9(15)6-13(11)16/h2,4-6,10H,3,7H2,1H3
InChIKeyNTEGVVUIPBCQSK-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.26
Rot. Bonds3

About [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate

[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate (PubChem CID 24773503) has the molecular formula C14H12Cl2O4 and a molecular weight of 315.15 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
PubChem CID24773503
Molecular FormulaC14H12Cl2O4
Molecular Weight315.15 g/mol
Exact Mass314.01
IUPAC Name[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC(=O)OCC1CC=C(c2ccc(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C14H12Cl2O4/c1-8(17)19-7-10-3-5-12(14(18)20-10)11-4-2-9(15)6-13(11)16/h2,4-6,10H,3,7H2,1H3
InChIKeyNTEGVVUIPBCQSK-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate 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 [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
The IUPAC name of [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate (CID 24773503) is [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate.
What is the SMILES notation for [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
The canonical SMILES for [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate is CC(=O)OCC1CC=C(c2ccc(Cl)cc2Cl)C(=O)O1.
What is the InChIKey of [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
The InChIKey is NTEGVVUIPBCQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O4/c1-8(17)19-7-10-3-5-12(14(18)20-10)11-4-2-9(15)6-13(11)16/h2,4-6,10H,3,7H2,1H3.
What are the key properties of [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate?
[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate has a molecular weight of 315.15 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate is sourced from PubChem (CID 24773503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).