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

C20H19F3O3 — CID 58231418

IUPACmethyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)C(CC1CC1)c1cc(O)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3O3/c1-26-19(25)18(8-12-2-3-12)15-9-14(10-17(24)11-15)13-4-6-16(7-5-13)20(21,22)23/h4-7,9-12,18,24H,2-3,8H2,1H3
InChIKeyGEGSOIXBMZGYRV-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.13
Rot. Bonds5

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

methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 58231418) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID58231418
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Namemethyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)C(CC1CC1)c1cc(O)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3O3/c1-26-19(25)18(8-12-2-3-12)15-9-14(10-17(24)11-15)13-4-6-16(7-5-13)20(21,22)23/h4-7,9-12,18,24H,2-3,8H2,1H3
InChIKeyGEGSOIXBMZGYRV-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 58231418) is methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate is COC(=O)C(CC1CC1)c1cc(O)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is GEGSOIXBMZGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-26-19(25)18(8-12-2-3-12)15-9-14(10-17(24)11-15)13-4-6-16(7-5-13)20(21,22)23/h4-7,9-12,18,24H,2-3,8H2,1H3.
What are the key properties of methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 364.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 58231418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).