4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one

C23H22F3NO5 — CID 118239005

IUPAC4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one
SMILESCC1(C)OC(=O)C(COc2ccc(CC=NOCc3ccc(C(F)(F)F)cc3)cc2)=C1O
InChIInChI=1S/C23H22F3NO5/c1-22(2)20(28)19(21(29)32-22)14-30-18-9-5-15(6-10-18)11-12-27-31-13-16-3-7-17(8-4-16)23(24,25)26/h3-10,12,28H,11,13-14H2,1-2H3
InChIKeyDFQYFKYHKKMNPD-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.98
Rot. Bonds8

About 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one

4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one (PubChem CID 118239005) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one.

Molecular Properties

Compound Name4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one
PubChem CID118239005
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Name4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one
SMILESCC1(C)OC(=O)C(COc2ccc(CC=NOCc3ccc(C(F)(F)F)cc3)cc2)=C1O
InChIInChI=1S/C23H22F3NO5/c1-22(2)20(28)19(21(29)32-22)14-30-18-9-5-15(6-10-18)11-12-27-31-13-16-3-7-17(8-4-16)23(24,25)26/h3-10,12,28H,11,13-14H2,1-2H3
InChIKeyDFQYFKYHKKMNPD-UHFFFAOYSA-N
XLogP4.98
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one?
The IUPAC name of 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one (CID 118239005) is 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one.
What is the SMILES notation for 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one?
The canonical SMILES for 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one is CC1(C)OC(=O)C(COc2ccc(CC=NOCc3ccc(C(F)(F)F)cc3)cc2)=C1O.
What is the InChIKey of 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one?
The InChIKey is DFQYFKYHKKMNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-22(2)20(28)19(21(29)32-22)14-30-18-9-5-15(6-10-18)11-12-27-31-13-16-3-7-17(8-4-16)23(24,25)26/h3-10,12,28H,11,13-14H2,1-2H3.
What are the key properties of 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one?
4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one has a molecular weight of 449.43 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one is sourced from PubChem (CID 118239005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).