5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one

C20H10Cl6O2 — CID 5255668

IUPAC5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESO=C1C(Cl)=C(Cl)C2(OC(c3ccc(Cl)c(Cl)c3)C2c2ccccc2)C(Cl)=C1Cl
InChIInChI=1S/C20H10Cl6O2/c21-11-7-6-10(8-12(11)22)17-13(9-4-2-1-3-5-9)20(28-17)18(25)14(23)16(27)15(24)19(20)26/h1-8,13,17H
InChIKeyHAFLUSGIOGQRMF-UHFFFAOYSA-N
MW495.02 g/mol
LogP7.55
Rot. Bonds2

About 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one

5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (PubChem CID 5255668) has the molecular formula C20H10Cl6O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one.

Molecular Properties

Compound Name5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
PubChem CID5255668
Molecular FormulaC20H10Cl6O2
Molecular Weight495.02 g/mol
Exact Mass491.88
IUPAC Name5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESO=C1C(Cl)=C(Cl)C2(OC(c3ccc(Cl)c(Cl)c3)C2c2ccccc2)C(Cl)=C1Cl
InChIInChI=1S/C20H10Cl6O2/c21-11-7-6-10(8-12(11)22)17-13(9-4-2-1-3-5-9)20(28-17)18(25)14(23)16(27)15(24)19(20)26/h1-8,13,17H
InChIKeyHAFLUSGIOGQRMF-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The IUPAC name of 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (CID 5255668) is 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one.
What is the SMILES notation for 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The canonical SMILES for 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is O=C1C(Cl)=C(Cl)C2(OC(c3ccc(Cl)c(Cl)c3)C2c2ccccc2)C(Cl)=C1Cl.
What is the InChIKey of 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The InChIKey is HAFLUSGIOGQRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl6O2/c21-11-7-6-10(8-12(11)22)17-13(9-4-2-1-3-5-9)20(28-17)18(25)14(23)16(27)15(24)19(20)26/h1-8,13,17H.
What are the key properties of 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one has a molecular weight of 495.02 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,9-tetrachloro-2-(3,4-dichlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is sourced from PubChem (CID 5255668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).