ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

C20H21F3O3 — CID 24771789

IUPACethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1cc(O)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3
InChIKeyDGINQAZHBVGROK-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.52
Rot. Bonds6

About ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 24771789) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID24771789
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Nameethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1cc(O)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3
InChIKeyDGINQAZHBVGROK-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 24771789) is ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is CCCC(C(=O)OCC)c1cc(O)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is DGINQAZHBVGROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate has a molecular weight of 366.38 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 24771789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).