2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate

C13H12Cl2O4 — CID 14098155

IUPAC2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate
SMILESCC(=O)OCCC1Cc2cc(O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H12Cl2O4/c1-6(16)19-3-2-7-4-8-5-9(17)11(14)12(15)10(8)13(7)18/h5,7,17H,2-4H2,1H3
InChIKeyXCGFNVOVIBPGGG-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.01
Rot. Bonds3

About 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate

2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate (PubChem CID 14098155) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate
PubChem CID14098155
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate
SMILESCC(=O)OCCC1Cc2cc(O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H12Cl2O4/c1-6(16)19-3-2-7-4-8-5-9(17)11(14)12(15)10(8)13(7)18/h5,7,17H,2-4H2,1H3
InChIKeyXCGFNVOVIBPGGG-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate?
The IUPAC name of 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate (CID 14098155) is 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate.
What is the SMILES notation for 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate?
The canonical SMILES for 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate is CC(=O)OCCC1Cc2cc(O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate?
The InChIKey is XCGFNVOVIBPGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c1-6(16)19-3-2-7-4-8-5-9(17)11(14)12(15)10(8)13(7)18/h5,7,17H,2-4H2,1H3.
What are the key properties of 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate?
2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate has a molecular weight of 303.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate is sourced from PubChem (CID 14098155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).