4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one

C23H25F3O4 — CID 129220922

IUPAC4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
SMILESCCC1=C(O)C(CC)(CC)C(=O)C(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)=C1O
InChIInChI=1S/C23H25F3O4/c1-4-14-18(27)17(21(30)22(5-2,6-3)20(14)29)19(28)16-11-15(16)12-7-9-13(10-8-12)23(24,25)26/h7-10,15-16,27,29H,4-6,11H2,1-3H3
InChIKeyPCFJEPBDJLXUJF-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.80
Rot. Bonds6

About 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one

4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one (PubChem CID 129220922) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
PubChem CID129220922
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
SMILESCCC1=C(O)C(CC)(CC)C(=O)C(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)=C1O
InChIInChI=1S/C23H25F3O4/c1-4-14-18(27)17(21(30)22(5-2,6-3)20(14)29)19(28)16-11-15(16)12-7-9-13(10-8-12)23(24,25)26/h7-10,15-16,27,29H,4-6,11H2,1-3H3
InChIKeyPCFJEPBDJLXUJF-UHFFFAOYSA-N
XLogP5.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one (CID 129220922) is 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one is CCC1=C(O)C(CC)(CC)C(=O)C(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)=C1O.
What is the InChIKey of 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
The InChIKey is PCFJEPBDJLXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-4-14-18(27)17(21(30)22(5-2,6-3)20(14)29)19(28)16-11-15(16)12-7-9-13(10-8-12)23(24,25)26/h7-10,15-16,27,29H,4-6,11H2,1-3H3.
What are the key properties of 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one has a molecular weight of 422.44 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 129220922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).