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

C20H10Cl6O2 — CID 85236066

IUPAC1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C2(Cl)C1(Cl)CC2(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H10Cl6O2/c21-12-5-1-10(2-6-12)18(11-3-7-13(22)8-4-11)9-19(25)16(27)14(23)15(24)17(28)20(18,19)26/h1-8H,9H2
InChIKeyNBCPMNJGKVFPKM-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.48
Rot. Bonds2

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

1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 85236066) has the molecular formula C20H10Cl6O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID85236066
Molecular FormulaC20H10Cl6O2
Molecular Weight495.02 g/mol
Exact Mass491.88
IUPAC Name1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C2(Cl)C1(Cl)CC2(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H10Cl6O2/c21-12-5-1-10(2-6-12)18(11-3-7-13(22)8-4-11)9-19(25)16(27)14(23)15(24)17(28)20(18,19)26/h1-8H,9H2
InChIKeyNBCPMNJGKVFPKM-UHFFFAOYSA-N
XLogP6.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.48
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'}

Analyze 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione (CID 85236066) is 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione is O=C1C(Cl)=C(Cl)C(=O)C2(Cl)C1(Cl)CC2(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is NBCPMNJGKVFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl6O2/c21-12-5-1-10(2-6-12)18(11-3-7-13(22)8-4-11)9-19(25)16(27)14(23)15(24)17(28)20(18,19)26/h1-8H,9H2.
What are the key properties of 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 495.02 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrachloro-7,7-bis(4-chlorophenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 85236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).