methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate

C17H12Cl3F3O5 — CID 86681292

IUPACmethyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(C(=O)CC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C17H12Cl3F3O5/c1-7-3-12(28-14(7)15(25)27-2)11(24)6-16(26,17(21,22)23)8-4-9(18)13(20)10(19)5-8/h3-5,26H,6H2,1-2H3
InChIKeyLYHDKSCWZOHWSB-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.36
Rot. Bonds5

About methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate

methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate (PubChem CID 86681292) has the molecular formula C17H12Cl3F3O5 and a molecular weight of 459.63 g/mol. Its IUPAC name is methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate
PubChem CID86681292
Molecular FormulaC17H12Cl3F3O5
Molecular Weight459.63 g/mol
Exact Mass457.97
IUPAC Namemethyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(C(=O)CC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C17H12Cl3F3O5/c1-7-3-12(28-14(7)15(25)27-2)11(24)6-16(26,17(21,22)23)8-4-9(18)13(20)10(19)5-8/h3-5,26H,6H2,1-2H3
InChIKeyLYHDKSCWZOHWSB-UHFFFAOYSA-N
XLogP5.36
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate (CID 86681292) is methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate is COC(=O)c1oc(C(=O)CC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate?
The InChIKey is LYHDKSCWZOHWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F3O5/c1-7-3-12(28-14(7)15(25)27-2)11(24)6-16(26,17(21,22)23)8-4-9(18)13(20)10(19)5-8/h3-5,26H,6H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate?
methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate is sourced from PubChem (CID 86681292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).