7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione

C18H12Cl4O4 — CID 169275591

IUPAC7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione
SMILESO=C1C(=O)C2(CCCC2)C(=O)C(c2ccc(Cl)cc2)=C1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H12Cl4O4/c19-10-5-3-9(4-6-10)11-12(15(25)18(20,21)22)13(23)16(26)17(14(11)24)7-1-2-8-17/h3-6H,1-2,7-8H2
InChIKeyZOSDRGMYMQNLLR-UHFFFAOYSA-N
MW434.10 g/mol
LogP4.31
Rot. Bonds2

About 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione

7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione (PubChem CID 169275591) has the molecular formula C18H12Cl4O4 and a molecular weight of 434.10 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione
PubChem CID169275591
Molecular FormulaC18H12Cl4O4
Molecular Weight434.10 g/mol
Exact Mass431.95
IUPAC Name7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione
SMILESO=C1C(=O)C2(CCCC2)C(=O)C(c2ccc(Cl)cc2)=C1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H12Cl4O4/c19-10-5-3-9(4-6-10)11-12(15(25)18(20,21)22)13(23)16(26)17(14(11)24)7-1-2-8-17/h3-6H,1-2,7-8H2
InChIKeyZOSDRGMYMQNLLR-UHFFFAOYSA-N
XLogP4.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.10
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione?
The IUPAC name of 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione (CID 169275591) is 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione.
What is the SMILES notation for 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione?
The canonical SMILES for 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione is O=C1C(=O)C2(CCCC2)C(=O)C(c2ccc(Cl)cc2)=C1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione?
The InChIKey is ZOSDRGMYMQNLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4O4/c19-10-5-3-9(4-6-10)11-12(15(25)18(20,21)22)13(23)16(26)17(14(11)24)7-1-2-8-17/h3-6H,1-2,7-8H2.
What are the key properties of 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione?
7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione has a molecular weight of 434.10 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-8-(2,2,2-trichloroacetyl)spiro[4.5]dec-7-ene-6,9,10-trione is sourced from PubChem (CID 169275591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).