6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione

C23H14F6O4 — CID 118136303

IUPAC6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)c2cc(C(c3ccc4c(c3)C(=O)CCC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H14F6O4/c24-22(25,26)21(23(27,28)29,11-1-3-13-15(9-11)19(32)7-5-17(13)30)12-2-4-14-16(10-12)20(33)8-6-18(14)31/h1-4,9-10H,5-8H2
InChIKeyNLHBZNSXCMIPOR-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.42
Rot. Bonds2

About 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione

6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione (PubChem CID 118136303) has the molecular formula C23H14F6O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione
PubChem CID118136303
Molecular FormulaC23H14F6O4
Molecular Weight468.35 g/mol
Exact Mass468.08
IUPAC Name6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)c2cc(C(c3ccc4c(c3)C(=O)CCC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H14F6O4/c24-22(25,26)21(23(27,28)29,11-1-3-13-15(9-11)19(32)7-5-17(13)30)12-2-4-14-16(10-12)20(33)8-6-18(14)31/h1-4,9-10H,5-8H2
InChIKeyNLHBZNSXCMIPOR-UHFFFAOYSA-N
XLogP5.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione?
The IUPAC name of 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione (CID 118136303) is 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione?
The canonical SMILES for 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione is O=C1CCC(=O)c2cc(C(c3ccc4c(c3)C(=O)CCC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione?
The InChIKey is NLHBZNSXCMIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O4/c24-22(25,26)21(23(27,28)29,11-1-3-13-15(9-11)19(32)7-5-17(13)30)12-2-4-14-16(10-12)20(33)8-6-18(14)31/h1-4,9-10H,5-8H2.
What are the key properties of 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione?
6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione has a molecular weight of 468.35 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 118136303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).