2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one

C23H27F5O — CID 13430724

IUPAC2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one
SMILESCC(C)(C)C1=C(c2c(F)c(F)c(F)c(F)c2F)C(=O)C(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C23H27F5O/c1-21(2,3)12-10(11-15(24)17(26)19(28)18(27)16(11)25)20(29)14(23(7,8)9)13(12)22(4,5)6/h1-9H3
InChIKeyRJLOCOSPJGEOAW-UHFFFAOYSA-N
MW414.46 g/mol
LogP7.15
Rot. Bonds1

About 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one

2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one (PubChem CID 13430724) has the molecular formula C23H27F5O and a molecular weight of 414.46 g/mol. Its IUPAC name is 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one
PubChem CID13430724
Molecular FormulaC23H27F5O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one
SMILESCC(C)(C)C1=C(c2c(F)c(F)c(F)c(F)c2F)C(=O)C(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C23H27F5O/c1-21(2,3)12-10(11-15(24)17(26)19(28)18(27)16(11)25)20(29)14(23(7,8)9)13(12)22(4,5)6/h1-9H3
InChIKeyRJLOCOSPJGEOAW-UHFFFAOYSA-N
XLogP7.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one?
The IUPAC name of 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one (CID 13430724) is 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one is CC(C)(C)C1=C(c2c(F)c(F)c(F)c(F)c2F)C(=O)C(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one?
The InChIKey is RJLOCOSPJGEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5O/c1-21(2,3)12-10(11-15(24)17(26)19(28)18(27)16(11)25)20(29)14(23(7,8)9)13(12)22(4,5)6/h1-9H3.
What are the key properties of 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one?
2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one has a molecular weight of 414.46 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 13430724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).