[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate

C22H18F6O4 — CID 155073667

IUPAC[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate
SMILESC=C(/C(O)=C(\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H](C)CO
InChIInChI=1S/C22H18F6O4/c1-12(11-29)13(2)18(30)19(14-3-7-16(8-4-14)21(23,24)25)32-20(31)15-5-9-17(10-6-15)22(26,27)28/h3-10,12,29-30H,2,11H2,1H3/b19-18+/t12-/m0/s1
InChIKeyYLKHHUVKWQFONO-RUWSDDDDSA-N
MW460.37 g/mol
LogP5.99
Rot. Bonds6

About [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate

[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate (PubChem CID 155073667) has the molecular formula C22H18F6O4 and a molecular weight of 460.37 g/mol. Its IUPAC name is [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate
PubChem CID155073667
Molecular FormulaC22H18F6O4
Molecular Weight460.37 g/mol
Exact Mass460.11
IUPAC Name[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate
SMILESC=C(/C(O)=C(\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H](C)CO
InChIInChI=1S/C22H18F6O4/c1-12(11-29)13(2)18(30)19(14-3-7-16(8-4-14)21(23,24)25)32-20(31)15-5-9-17(10-6-15)22(26,27)28/h3-10,12,29-30H,2,11H2,1H3/b19-18+/t12-/m0/s1
InChIKeyYLKHHUVKWQFONO-RUWSDDDDSA-N
XLogP5.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

hex-1-en-2-yl 4-(trifluoromethyl)benzoate
CID 11425746
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
amino 4-(trifluoromethyl)benzoate
CID 23201930
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate
CID 145345591
N-[2-(2-methylpropylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86976279
N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate (CID 155073667) is [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate is C=C(/C(O)=C(\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H](C)CO.
What is the InChIKey of [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate?
The InChIKey is YLKHHUVKWQFONO-RUWSDDDDSA-N. The full InChI is InChI=1S/C22H18F6O4/c1-12(11-29)13(2)18(30)19(14-3-7-16(8-4-14)21(23,24)25)32-20(31)15-5-9-17(10-6-15)22(26,27)28/h3-10,12,29-30H,2,11H2,1H3/b19-18+/t12-/m0/s1.
What are the key properties of [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate?
[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate has a molecular weight of 460.37 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 155073667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).