(1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione

C20H10Cl4F2O2 — CID 10695337

IUPAC(1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)C(c3ccc(F)cc3)(c3ccc(F)cc3)C[C@]12Cl
InChIInChI=1S/C20H10Cl4F2O2/c21-14-15(22)17(28)20(24)18(9-19(20,23)16(14)27,10-1-5-12(25)6-2-10)11-3-7-13(26)8-4-11/h1-8H,9H2/t19-,20-/m0/s1
InChIKeyIKSINWNQAUNTDF-PMACEKPBSA-N
MW462.11 g/mol
LogP5.45
Rot. Bonds2

About (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione

(1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 10695337) has the molecular formula C20H10Cl4F2O2 and a molecular weight of 462.11 g/mol. Its IUPAC name is (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID10695337
Molecular FormulaC20H10Cl4F2O2
Molecular Weight462.11 g/mol
Exact Mass459.94
IUPAC Name(1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)C(c3ccc(F)cc3)(c3ccc(F)cc3)C[C@]12Cl
InChIInChI=1S/C20H10Cl4F2O2/c21-14-15(22)17(28)20(24)18(9-19(20,23)16(14)27,10-1-5-12(25)6-2-10)11-3-7-13(26)8-4-11/h1-8H,9H2/t19-,20-/m0/s1
InChIKeyIKSINWNQAUNTDF-PMACEKPBSA-N
XLogP5.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.11
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione (CID 10695337) is (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione is O=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)C(c3ccc(F)cc3)(c3ccc(F)cc3)C[C@]12Cl.
What is the InChIKey of (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is IKSINWNQAUNTDF-PMACEKPBSA-N. The full InChI is InChI=1S/C20H10Cl4F2O2/c21-14-15(22)17(28)20(24)18(9-19(20,23)16(14)27,10-1-5-12(25)6-2-10)11-3-7-13(26)8-4-11/h1-8H,9H2/t19-,20-/m0/s1.
What are the key properties of (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
(1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 462.11 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,3,4,6-tetrachloro-7,7-bis(4-fluorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 10695337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).