[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate

C17H10Cl6O4 — CID 95559504

IUPAC[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(Cl)c(Cl)cc(Cl)c1OC(C)=O
InChIInChI=1S/C17H10Cl6O4/c1-6(24)26-16-8(14(22)10(18)4-12(16)20)3-9-15(23)11(19)5-13(21)17(9)27-7(2)25/h4-5H,3H2,1-2H3
InChIKeyWAAFKFLTOKGWCN-UHFFFAOYSA-N
MW490.98 g/mol
LogP7.05
Rot. Bonds4

About [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate

[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate (PubChem CID 95559504) has the molecular formula C17H10Cl6O4 and a molecular weight of 490.98 g/mol. Its IUPAC name is [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
PubChem CID95559504
Molecular FormulaC17H10Cl6O4
Molecular Weight490.98 g/mol
Exact Mass487.87
IUPAC Name[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(Cl)c(Cl)cc(Cl)c1OC(C)=O
InChIInChI=1S/C17H10Cl6O4/c1-6(24)26-16-8(14(22)10(18)4-12(16)20)3-9-15(23)11(19)5-13(21)17(9)27-7(2)25/h4-5H,3H2,1-2H3
InChIKeyWAAFKFLTOKGWCN-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate?
The IUPAC name of [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate (CID 95559504) is [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate.
What is the SMILES notation for [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate?
The canonical SMILES for [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate is CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(Cl)c(Cl)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate?
The InChIKey is WAAFKFLTOKGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl6O4/c1-6(24)26-16-8(14(22)10(18)4-12(16)20)3-9-15(23)11(19)5-13(21)17(9)27-7(2)25/h4-5H,3H2,1-2H3.
What are the key properties of [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate?
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate has a molecular weight of 490.98 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate is sourced from PubChem (CID 95559504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).