(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate

C10H6Cl4O4 — CID 619084

IUPAC(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
SMILESCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC(C)=O
InChIInChI=1S/C10H6Cl4O4/c1-3(15)17-9-7(13)5(11)6(12)8(14)10(9)18-4(2)16/h1-2H3
InChIKeyLIXMHCHSXSILBY-UHFFFAOYSA-N
MW331.97 g/mol
LogP4.15
Rot. Bonds2

About (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate

(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate (PubChem CID 619084) has the molecular formula C10H6Cl4O4 and a molecular weight of 331.97 g/mol. Its IUPAC name is (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
PubChem CID619084
Molecular FormulaC10H6Cl4O4
Molecular Weight331.97 g/mol
Exact Mass329.90
IUPAC Name(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
SMILESCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC(C)=O
InChIInChI=1S/C10H6Cl4O4/c1-3(15)17-9-7(13)5(11)6(12)8(14)10(9)18-4(2)16/h1-2H3
InChIKeyLIXMHCHSXSILBY-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.97
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate?
The IUPAC name of (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate (CID 619084) is (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate.
What is the SMILES notation for (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate?
The canonical SMILES for (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate is CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate?
The InChIKey is LIXMHCHSXSILBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl4O4/c1-3(15)17-9-7(13)5(11)6(12)8(14)10(9)18-4(2)16/h1-2H3.
What are the key properties of (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate?
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate has a molecular weight of 331.97 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate is sourced from PubChem (CID 619084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).