2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione

C12HCl7O4 — CID 6452103

IUPAC2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(Cl)C(=O)C(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C1Cl
InChIInChI=1S/C12HCl7O4/c13-1-2(14)4(16)11(5(17)3(1)15)23-12-7(19)9(21)8(20)6(18)10(12)22/h20H
InChIKeyZVTBWKWCYKHASC-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.94
Rot. Bonds2

About 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 6452103) has the molecular formula C12HCl7O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID6452103
Molecular FormulaC12HCl7O4
Molecular Weight457.31 g/mol
Exact Mass453.77
IUPAC Name2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(Cl)C(=O)C(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C1Cl
InChIInChI=1S/C12HCl7O4/c13-1-2(14)4(16)11(5(17)3(1)15)23-12-7(19)9(21)8(20)6(18)10(12)22/h20H
InChIKeyZVTBWKWCYKHASC-UHFFFAOYSA-N
XLogP5.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione 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 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione (CID 6452103) is 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione is O=C1C(O)=C(Cl)C(=O)C(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C1Cl.
What is the InChIKey of 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZVTBWKWCYKHASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HCl7O4/c13-1-2(14)4(16)11(5(17)3(1)15)23-12-7(19)9(21)8(20)6(18)10(12)22/h20H.
What are the key properties of 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 457.31 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).