methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate

C20H21F3O3 — CID 68835777

IUPACmethyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)cc(O)c1C(F)(F)F
InChIInChI=1S/C20H21F3O3/c1-12(2)9-16(19(25)26-3)15-10-14(13-7-5-4-6-8-13)11-17(24)18(15)20(21,22)23/h4-8,10-12,16,24H,9H2,1-3H3
InChIKeyDJTOGVQBTDCEEW-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.38
Rot. Bonds5

About methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate

methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate (PubChem CID 68835777) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
PubChem CID68835777
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)cc(O)c1C(F)(F)F
InChIInChI=1S/C20H21F3O3/c1-12(2)9-16(19(25)26-3)15-10-14(13-7-5-4-6-8-13)11-17(24)18(15)20(21,22)23/h4-8,10-12,16,24H,9H2,1-3H3
InChIKeyDJTOGVQBTDCEEW-UHFFFAOYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate (CID 68835777) is methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate is COC(=O)C(CC(C)C)c1cc(-c2ccccc2)cc(O)c1C(F)(F)F.
What is the InChIKey of methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
The InChIKey is DJTOGVQBTDCEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-12(2)9-16(19(25)26-3)15-10-14(13-7-5-4-6-8-13)11-17(24)18(15)20(21,22)23/h4-8,10-12,16,24H,9H2,1-3H3.
What are the key properties of methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate has a molecular weight of 366.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate is sourced from PubChem (CID 68835777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).